
data_cloxacillin_publ
_audit_creation_method  "created in GSAS-II"
_audit_creation_date  2019-03-25T11:19
_audit_author_name  "Kaduk, James"
_audit_update_record
   "2019-03-25T11:19  Initial software-generated CIF"
_pd_block_id  2019-03-25T11:19|cloxacillin|KadukJames|Overall
# GSAS-II edited template follows Publication_Template
#=============================================================================
# this information describes the project, paper etc. for the CIF             #
# Acta Cryst. Section C papers and editorial correspondence is generated     #
# from the information in this section                                       #
#                                                                            #
#   (from)   CIF submission form for Rietveld refinements (Acta Cryst. C)    #
#                                                 Version 14 December 1998   #
#=============================================================================
# 1. SUBMISSION DETAILS

_publ_contact_author_name            ?   # Name of author for correspondence
_publ_contact_author_address             # Address of author for correspondence
; ?
;
_publ_contact_author_email           ?
_publ_contact_author_fax             ?
_publ_contact_author_phone           ?

_publ_contact_letter
; ?
;
   
_publ_requested_journal              ?
_publ_requested_coeditor_name        ?
_publ_requested_category             ?   # Acta C: one of CI/CM/CO/FI/FM/FO

#==============================================================================

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_data_validation_number      ?

_journal_date_recd_electronic        ?
_journal_date_to_coeditor            ?
_journal_date_from_coeditor          ?
_journal_date_accepted               ?
_journal_date_printers_first         ?
_journal_date_printers_final         ?
_journal_date_proofs_out             ?
_journal_date_proofs_in              ?
_journal_coeditor_name               ?
_journal_coeditor_code               ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code             ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM                  ?
_journal_name_full                   ?
_journal_year                        ?
_journal_volume                      ?
_journal_issue                       ?
_journal_page_first                  ?
_journal_page_last                   ?
_journal_paper_category              ?
_journal_suppl_publ_number           ?
_journal_suppl_publ_pages            ?

#==============================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; ?
;
_publ_section_title_footnote
; ?
;         
 
# The loop structure below should contain the names and addresses of all 
# authors, in the required order of publication. Repeat as necessary.

loop_
	_publ_author_name
        _publ_author_footnote
	_publ_author_address
 ?                                   #<--'Last name, first name' 
; ?
;
; ?
;

#==============================================================================

# 4. TEXT

_publ_section_synopsis
;  ?
;
_publ_section_abstract                         
; ?
;          
_publ_section_comment                          
; ?
;
_publ_section_exptl_prep      # Details of the preparation of the sample(s)
                              # should be given here. 
; ?
;
_publ_section_exptl_refinement                  
; ?
;
_publ_section_references
; ?
;
_publ_section_figure_captions
; ?
;
_publ_section_acknowledgements
; ?
;

#=============================================================================
# 5. OVERALL REFINEMENT & COMPUTING DETAILS

_refine_special_details
; ?
;
_pd_proc_ls_special_details
; ?
;

# The following items are used to identify the programs used.
_computing_molecular_graphics     ?
_computing_publication_material   ?

_refine_ls_weighting_scheme       ?        
_refine_ls_weighting_details      ?
_refine_ls_hydrogen_treatment     ?        
_refine_ls_extinction_method      ?        
_refine_ls_extinction_coef        ?         
_refine_ls_number_constraints     ?        

_refine_ls_restrained_S_all       ?        
_refine_ls_restrained_S_obs       ?

#==============================================================================
# 6. SAMPLE PREPARATION DATA

# (In the unusual case where multiple samples are used in a single
#  Rietveld study, this information should be moved into the phase
#  blocks)

# The following three fields describe the preparation of the material.
# The cooling rate is in K/min.  The pressure at which the sample was  
# prepared is in kPa.  The temperature of preparation is in K.
               
_pd_prep_cool_rate                ?        
_pd_prep_pressure                 ?        
_pd_prep_temperature              ?        

_pd_char_colour                   ?       # use ICDD colour descriptions

data_cloxacillin_overall
_pd_proc_info_datetime  2019-03-25T11:19
_pd_calc_method  "Rietveld Refinement"
_computing_structure_refinement
   "GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)"
_refine_ls_number_parameters  123
_refine_ls_goodness_of_fit_all  1.660

# OVERALL WEIGHTED R-FACTOR
_refine_ls_wR_factor_obs  0.07726
_refine_ls_matrix_type  full
# POINTERS TO PHASE AND HISTOGRAM BLOCKS
loop_   _pd_phase_block_id
  2019-03-25T11:19|cloxacillin|phase_1|KadukJames
  2019-03-25T11:19|cloxacillin|phase_0|KadukJames
_pd_block_diffractogram_id
   2019-03-25T11:19|cloxacillin|KadukJames|APS11BM_hist_0

data_cloxacillin_phase_1
# Information for phase 1
_pd_block_id  2019-03-25T11:19|cloxacillin|phase_1|KadukJames
# GSAS-II edited template follows Phase_Template
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology      ?

_chemical_name_systematic
; ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?        
_chemical_formula_structural      ?        
_chemical_formula_analytical      ?
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and 
                                          # natural products
_symmetry_space_group_name_Hall   ?

_exptl_crystal_F_000               ?
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?

_cell_measurement_temperature     ?        

_cell_special_details
; ?
;

_geom_special_details             ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution     ?        

#==============================================================================

# 8. Phase information from GSAS



# phase info for NaCl follows
_pd_phase_name  NaCl
_cell_length_a  5.64045(10)
_cell_length_b  5.64045(10)
_cell_length_c  5.64045(10)
_cell_angle_alpha  90
_cell_angle_beta   90
_cell_angle_gamma  90
_cell_volume  179.449(10)
_exptl_crystal_density_diffrn  2.1632
_symmetry_cell_setting  cubic
_symmetry_space_group_name_H-M  "F m -3 m"
loop_
    _space_group_symop_id
    _space_group_symop_operation_xyz
     1  x,y,z
     2  z,x,y
     3  y,z,x
     4  x,y,-z
     5  -z,x,y
     6  y,-z,x
     7  -z,x,-y
     8  -y,-z,x
     9  y,-z,-x
    10  -x,y,-z
    11  -z,-x,y
    12  x,-y,-z
    13  y,x,z
    14  z,y,x
    15  x,z,y
    16  y,x,-z
    17  -z,y,x
    18  x,-z,y
    19  -z,y,-x
    20  -x,-z,y
    21  x,-z,-y
    22  -y,x,-z
    23  -z,-y,x
    24  y,-x,-z
    25  -x,-y,-z
    26  -z,-x,-y
    27  -y,-z,-x
    28  -x,-y,z
    29  z,-x,-y
    30  -y,z,-x
    31  z,-x,y
    32  y,z,-x
    33  -y,z,x
    34  x,-y,z
    35  z,x,-y
    36  -x,y,z
    37  -y,-x,-z
    38  -z,-y,-x
    39  -x,-z,-y
    40  -y,-x,z
    41  z,-y,-x
    42  -x,z,-y
    43  z,-y,x
    44  x,z,-y
    45  -x,z,y
    46  y,-x,z
    47  z,y,-x
    48  -y,x,z
    49  x,1/2+y,1/2+z
    50  z,1/2+x,1/2+y
    51  y,1/2+z,1/2+x
    52  x,1/2+y,1/2-z
    53  -z,1/2+x,1/2+y
    54  y,1/2-z,1/2+x
    55  -z,1/2+x,1/2-y
    56  -y,1/2-z,1/2+x
    57  y,1/2-z,1/2-x
    58  -x,1/2+y,1/2-z
    59  -z,1/2-x,1/2+y
    60  x,1/2-y,1/2-z
    61  y,1/2+x,1/2+z
    62  z,1/2+y,1/2+x
    63  x,1/2+z,1/2+y
    64  y,1/2+x,1/2-z
    65  -z,1/2+y,1/2+x
    66  x,1/2-z,1/2+y
    67  -z,1/2+y,1/2-x
    68  -x,1/2-z,1/2+y
    69  x,1/2-z,1/2-y
    70  -y,1/2+x,1/2-z
    71  -z,1/2-y,1/2+x
    72  y,1/2-x,1/2-z
    73  -x,1/2-y,1/2-z
    74  -z,1/2-x,1/2-y
    75  -y,1/2-z,1/2-x
    76  -x,1/2-y,1/2+z
    77  z,1/2-x,1/2-y
    78  -y,1/2+z,1/2-x
    79  z,1/2-x,1/2+y
    80  y,1/2+z,1/2-x
    81  -y,1/2+z,1/2+x
    82  x,1/2-y,1/2+z
    83  z,1/2+x,1/2-y
    84  -x,1/2+y,1/2+z
    85  -y,1/2-x,1/2-z
    86  -z,1/2-y,1/2-x
    87  -x,1/2-z,1/2-y
    88  -y,1/2-x,1/2+z
    89  z,1/2-y,1/2-x
    90  -x,1/2+z,1/2-y
    91  z,1/2-y,1/2+x
    92  x,1/2+z,1/2-y
    93  -x,1/2+z,1/2+y
    94  y,1/2-x,1/2+z
    95  z,1/2+y,1/2-x
    96  -y,1/2+x,1/2+z
    97  1/2+x,y,1/2+z
    98  1/2+z,x,1/2+y
    99  1/2+y,z,1/2+x
   100  1/2+x,y,1/2-z
   101  1/2-z,x,1/2+y
   102  1/2+y,-z,1/2+x
   103  1/2-z,x,1/2-y
   104  1/2-y,-z,1/2+x
   105  1/2+y,-z,1/2-x
   106  1/2-x,y,1/2-z
   107  1/2-z,-x,1/2+y
   108  1/2+x,-y,1/2-z
   109  1/2+y,x,1/2+z
   110  1/2+z,y,1/2+x
   111  1/2+x,z,1/2+y
   112  1/2+y,x,1/2-z
   113  1/2-z,y,1/2+x
   114  1/2+x,-z,1/2+y
   115  1/2-z,y,1/2-x
   116  1/2-x,-z,1/2+y
   117  1/2+x,-z,1/2-y
   118  1/2-y,x,1/2-z
   119  1/2-z,-y,1/2+x
   120  1/2+y,-x,1/2-z
   121  1/2-x,-y,1/2-z
   122  1/2-z,-x,1/2-y
   123  1/2-y,-z,1/2-x
   124  1/2-x,-y,1/2+z
   125  1/2+z,-x,1/2-y
   126  1/2-y,z,1/2-x
   127  1/2+z,-x,1/2+y
   128  1/2+y,z,1/2-x
   129  1/2-y,z,1/2+x
   130  1/2+x,-y,1/2+z
   131  1/2+z,x,1/2-y
   132  1/2-x,y,1/2+z
   133  1/2-y,-x,1/2-z
   134  1/2-z,-y,1/2-x
   135  1/2-x,-z,1/2-y
   136  1/2-y,-x,1/2+z
   137  1/2+z,-y,1/2-x
   138  1/2-x,z,1/2-y
   139  1/2+z,-y,1/2+x
   140  1/2+x,z,1/2-y
   141  1/2-x,z,1/2+y
   142  1/2+y,-x,1/2+z
   143  1/2+z,y,1/2-x
   144  1/2-y,x,1/2+z
   145  1/2+x,1/2+y,z
   146  1/2+z,1/2+x,y
   147  1/2+y,1/2+z,x
   148  1/2+x,1/2+y,-z
   149  1/2-z,1/2+x,y
   150  1/2+y,1/2-z,x
   151  1/2-z,1/2+x,-y
   152  1/2-y,1/2-z,x
   153  1/2+y,1/2-z,-x
   154  1/2-x,1/2+y,-z
   155  1/2-z,1/2-x,y
   156  1/2+x,1/2-y,-z
   157  1/2+y,1/2+x,z
   158  1/2+z,1/2+y,x
   159  1/2+x,1/2+z,y
   160  1/2+y,1/2+x,-z
   161  1/2-z,1/2+y,x
   162  1/2+x,1/2-z,y
   163  1/2-z,1/2+y,-x
   164  1/2-x,1/2-z,y
   165  1/2+x,1/2-z,-y
   166  1/2-y,1/2+x,-z
   167  1/2-z,1/2-y,x
   168  1/2+y,1/2-x,-z
   169  1/2-x,1/2-y,-z
   170  1/2-z,1/2-x,-y
   171  1/2-y,1/2-z,-x
   172  1/2-x,1/2-y,z
   173  1/2+z,1/2-x,-y
   174  1/2-y,1/2+z,-x
   175  1/2+z,1/2-x,y
   176  1/2+y,1/2+z,-x
   177  1/2-y,1/2+z,x
   178  1/2+x,1/2-y,z
   179  1/2+z,1/2+x,-y
   180  1/2-x,1/2+y,z
   181  1/2-y,1/2-x,-z
   182  1/2-z,1/2-y,-x
   183  1/2-x,1/2-z,-y
   184  1/2-y,1/2-x,z
   185  1/2+z,1/2-y,-x
   186  1/2-x,1/2+z,-y
   187  1/2+z,1/2-y,x
   188  1/2+x,1/2+z,-y
   189  1/2-x,1/2+z,y
   190  1/2+y,1/2-x,z
   191  1/2+z,1/2+y,-x
   192  1/2-y,1/2+x,z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_ 
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_occupancy
   _atom_site_adp_type
   _atom_site_U_iso_or_equiv
   _atom_site_symmetry_multiplicity
Na1    Na   0.00000     0.00000     0.00000     1.000      Uiso 0.040      4   
Cl2    Cl   0.50000     0.50000     0.50000     1.000      Uiso 0.040      4   

loop_  _atom_type_symbol _atom_type_number_in_cell
  Cl   4
  Na   4

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z  4
_chemical_formula_sum  "Cl Na"
_chemical_formula_weight  58.44

# MOLECULAR GEOMETRY
loop_
   _geom_bond_atom_site_label_1
   _geom_bond_atom_site_label_2
   _geom_bond_distance
   _geom_bond_site_symmetry_1
   _geom_bond_site_symmetry_2
   _geom_bond_publ_flag
  Na1    Cl2    2.82023      1_555   49_444 yes
  Na1    Cl2    2.82023      1_555   49_544 yes
  Na1    Cl2    2.82023      1_555   97_444 yes
  Na1    Cl2    2.82023      1_555   97_454 yes
  Na1    Cl2    2.82023      1_555  145_444 yes
  Na1    Cl2    2.82023      1_555  145_445 yes
  Cl2    Na1    2.82023      1_555   49_555 yes
  Cl2    Na1    2.82023      1_555   49_655 yes
  Cl2    Na1    2.82023      1_555   97_555 yes
  Cl2    Na1    2.82023      1_555   97_565 yes
  Cl2    Na1    2.82023      1_555  145_555 yes
  Cl2    Na1    2.82023      1_555  145_556 yes

loop_
   _geom_angle_atom_site_label_1
   _geom_angle_atom_site_label_2
   _geom_angle_atom_site_label_3
   _geom_angle
   _geom_angle_site_symmetry_1
   _geom_angle_site_symmetry_2
   _geom_angle_site_symmetry_3
   _geom_angle_publ_flag
  Cl2    Na1    Cl2    180          49_444  1_555   49_544 yes
  Cl2    Na1    Cl2    90           49_444  1_555   97_444 yes
  Cl2    Na1    Cl2    90           49_544  1_555   97_444 yes
  Cl2    Na1    Cl2    90           49_444  1_555   97_454 yes
  Cl2    Na1    Cl2    90           49_544  1_555   97_454 yes
  Cl2    Na1    Cl2    180          97_444  1_555   97_454 yes
  Cl2    Na1    Cl2    90           49_444  1_555  145_444 yes
  Cl2    Na1    Cl2    90           49_544  1_555  145_444 yes
  Cl2    Na1    Cl2    90           97_444  1_555  145_444 yes
  Cl2    Na1    Cl2    90           97_454  1_555  145_444 yes
  Cl2    Na1    Cl2    90           49_444  1_555  145_445 yes
  Cl2    Na1    Cl2    90           49_544  1_555  145_445 yes
  Cl2    Na1    Cl2    90           97_444  1_555  145_445 yes
  Cl2    Na1    Cl2    90           97_454  1_555  145_445 yes
  Cl2    Na1    Cl2    180         145_444  1_555  145_445 yes
  Na1    Cl2    Na1    180          49_555  1_555   49_655 yes
  Na1    Cl2    Na1    90           49_555  1_555   97_555 yes
  Na1    Cl2    Na1    90           49_655  1_555   97_555 yes
  Na1    Cl2    Na1    90           49_555  1_555   97_565 yes
  Na1    Cl2    Na1    90           49_655  1_555   97_565 yes
  Na1    Cl2    Na1    180          97_555  1_555   97_565 yes
  Na1    Cl2    Na1    90           49_555  1_555  145_555 yes
  Na1    Cl2    Na1    90           49_655  1_555  145_555 yes
  Na1    Cl2    Na1    90           97_555  1_555  145_555 yes
  Na1    Cl2    Na1    90           97_565  1_555  145_555 yes
  Na1    Cl2    Na1    90           49_555  1_555  145_556 yes
  Na1    Cl2    Na1    90           49_655  1_555  145_556 yes
  Na1    Cl2    Na1    90           97_555  1_555  145_556 yes
  Na1    Cl2    Na1    90           97_565  1_555  145_556 yes
  Na1    Cl2    Na1    180         145_555  1_555  145_556 yes
_pd_proc_ls_pref_orient_corr
   "March-Dollase correction coef. = 1.000 axis = [0, 0, 1]"
_pd_proc_ls_profile_function
;
  Crystallite size in microns with "isotropic" model:
  parameters: Size, G/L mix
    1.000, 1.000, 
  Microstrain, "isotropic" model (10^6^ * delta Q/Q)
    parameters: Mustrain, G/L mix
    1000.000, 1.000, 

;

data_cloxacillin_phase_0
# Information for phase 0
_pd_block_id  2019-03-25T11:19|cloxacillin|phase_0|KadukJames
# GSAS-II edited template follows Phase_Template
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology      ?

_chemical_name_systematic
; ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?        
_chemical_formula_structural      ?        
_chemical_formula_analytical      ?
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and 
                                          # natural products
_symmetry_space_group_name_Hall   ?

_exptl_crystal_F_000               ?
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?

_cell_measurement_temperature     ?        

_cell_special_details
; ?
;

_geom_special_details             ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution     ?        

#==============================================================================

# 8. Phase information from GSAS



# phase info for cloxacillin_Na_H2O follows
_pd_phase_name  cloxacillin_Na_H2O
_cell_length_a  7.98936(12)
_cell_length_b  10.91809(10)
_cell_length_c  25.5593(6)
_cell_angle_alpha  90
_cell_angle_beta   90
_cell_angle_gamma  90
_cell_volume  2229.50(5)
_exptl_crystal_density_diffrn  1.4177
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  "P 21 21 21"
loop_
    _space_group_symop_id
    _space_group_symop_operation_xyz
     1  x,y,z
     2  1/2+x,1/2-y,-z
     3  -x,1/2+y,1/2-z
     4  1/2-x,-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_ 
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_occupancy
   _atom_site_adp_type
   _atom_site_U_iso_or_equiv
   _atom_site_symmetry_multiplicity
C1     C    0.5533(7)   0.2156(4)   0.92104(19) 1.000      Uiso 0.0341(20) 4   
H2     H    0.67832     0.18970     0.94314     1.000      Uiso 0.040      4   
C3     C    0.4227(10)  0.2590(4)   0.96158(24) 1.000      Uiso 0.0341     4   
N4     N    0.4507(7)   0.3804(4)   0.94945(14) 1.000      Uiso 0.0341     4   
C5     C    0.5623(5)   0.3529(4)   0.90484(18) 1.000      Uiso 0.0341     4   
H6     H    0.68912     0.39903     0.91068     1.000      Uiso 0.040      4   
O7     O    0.3456(10)  0.2118(5)   0.99740(29) 1.000      Uiso 0.0341     4   
S8     S    0.4511(5)   0.4061(3)   0.84747(13) 1.000      Uiso 0.0551(20) 4   
C9     C    0.2669(5)   0.4667(6)   0.88397(17) 1.000      Uiso 0.0341     4   
C10    C    0.3248(6)   0.4750(4)   0.94203(17) 1.000      Uiso 0.0341     4   
H11    H    0.21118     0.45310     0.97125     1.000      Uiso 0.040      4   
C12    C    0.2183(12)  0.5931(8)   0.8625(3)   1.000      Uiso 0.109(6)   4   
H13    H    0.07219     0.60875     0.88015     1.000      Uiso 0.059      4   
H14    H    0.29367     0.66154     0.87828     1.000      Uiso 0.059      4   
H15    H    0.20097     0.58326     0.82043     1.000      Uiso 0.059      4   
C16    C    0.1215(9)   0.3768(10)  0.8790(3)   1.000      Uiso 0.109      4   
H17    H    0.07988     0.35255     0.84211     1.000      Uiso 0.046      4   
H18    H    0.00824     0.40026     0.90835     1.000      Uiso 0.046      4   
H19    H    0.16691     0.27647     0.90134     1.000      Uiso 0.046      4   
C20    C    0.3897(7)   0.6025(4)   0.9582(4)   1.000      Uiso 0.0341(24) 4   
O21    O    0.2838(10)  0.6804(5)   0.9706(4)   1.000      Uiso 0.0341     4   
O22    O    0.5401(9)   0.6237(6)   0.9502(3)   1.000      Uiso 0.0341     4   
N23    N    0.4956(11)  0.1257(5)   0.88286(23) 1.000      Uiso 0.089(4)   4   
H24    H    0.43354     0.15981     0.84919     1.000      Uiso 0.094      4   
C25    C    0.5261(12)  0.0048(5)   0.88938(28) 1.000      Uiso 0.089      4   
O26    O    0.6150(11)  -0.0335(6)  0.92554(26) 1.000      Uiso 0.089      4   
C27    C    0.4842(7)   -0.0759(6)  0.84413(27) 1.000      Uiso 0.0437(25) 4   
C28    C    0.5774(8)   -0.1733(7)  0.82723(31) 1.000      Uiso 0.0437     4   
O29    O    0.5014(8)   -0.2258(6)  0.78584(28) 1.000      Uiso 0.0437     4   
N30    N    0.3527(9)   -0.1590(7)  0.77427(25) 1.000      Uiso 0.0437     4   
C31    C    0.3360(6)   -0.0794(6)  0.81248(25) 1.000      Uiso 0.0437     4   
C32    C    0.7472(10)  -0.2196(8)  0.8406(4)   1.000      Uiso 0.0437     4   
H33    H    0.83944     -0.22060     0.80788     1.000      Uiso 0.066      4   
H34    H    0.72258     -0.31907    0.85480     1.000      Uiso 0.066      4   
H35    H    0.79989     -0.16588    0.87575     1.000      Uiso 0.066      4   
C36    C    0.1856(8)   0.0008(7)   0.81227(19) 1.000      Uiso 0.0534(28) 4   
C37    C    -0.0972(11) 0.1511(10)  0.8090(3)   1.000      Uiso 0.0534     4   
C38    C    0.1379(13)  0.0588(10)  0.76574(20) 1.000      Uiso 0.0534     4   
C39    C    0.0897(8)   0.0229(7)   0.85700(16) 1.000      Uiso 0.0534     4   
C40    C    -0.0598(8)  0.0868(8)   0.85412(24) 1.000      Uiso 0.0534     4   
C41    C    0.0008(13)  0.1370(9)   0.76498(26) 1.000      Uiso 0.0534     4   
H42    H    0.20127     0.03753     0.72836     1.000      Uiso 0.055      4   
H43    H    -0.12696    0.10758     0.89434     1.000      Uiso 0.055      4   
H44    H    -0.03240    0.19180     0.73036     1.000      Uiso 0.055      4   
H45    H    -0.21644    0.20802     0.80963     1.000      Uiso 0.055      4   
Cl46   Cl   0.1286(6)   -0.0567(4)  0.91477(17) 1.000      Uiso 0.0738(20) 4   
Na47   Na   0.0345(7)   0.6795(4)   1.01320(20) 1.000      Uiso 0.0014(19) 4   
O48    O    -0.1279(10) 0.5416(7)   0.97123(29) 1.000      Uiso 0.005(3)   4   
H49    H    -0.13960    0.45830     0.97850     1.000      Uiso 0.008      4   
H50    H    -0.23020    0.55980     0.96460     1.000      Uiso 0.008      4   

loop_  _atom_type_symbol _atom_type_number_in_cell
  C    76
  H    76
  Cl   4
  N    12
  Na   4
  O    24
  S    4

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z  4
_chemical_formula_sum  "C19 H19 Cl N3 Na O6 S"
_chemical_formula_weight  475.88

# MOLECULAR GEOMETRY
loop_
   _geom_bond_atom_site_label_1
   _geom_bond_atom_site_label_2
   _geom_bond_distance
   _geom_bond_site_symmetry_1
   _geom_bond_site_symmetry_2
   _geom_bond_publ_flag
  C1     H2     1.182(5)     1_555    1_555 yes
  C1     C3     1.545(3)     1_555    1_555 yes
  C1     C5     1.5575(28)   1_555    1_555 yes
  C1     N23    1.458(3)     1_555    1_555 yes
  H2     C1     1.182(5)     1_555    1_555 yes
  C3     C1     1.545(3)     1_555    1_555 yes
  C3     N4     1.3797(31)   1_555    1_555 yes
  C3     O7     1.2177(29)   1_555    1_555 yes
  N4     C3     1.3797(31)   1_555    1_555 yes
  N4     C5     1.4784(31)   1_555    1_555 yes
  N4     C10    1.4540(26)   1_555    1_555 yes
  C5     C1     1.5575(28)   1_555    1_555 yes
  C5     N4     1.4784(31)   1_555    1_555 yes
  C5     H6     1.141(4)     1_555    1_555 yes
  C5     S8     1.8101(26)   1_555    1_555 yes
  H6     C5     1.141(4)     1_555    1_555 yes
  O7     C3     1.2177(29)   1_555    1_555 yes
  S8     C5     1.8101(26)   1_555    1_555 yes
  S8     C9     1.8640(30)   1_555    1_555 yes
  C9     S8     1.8640(30)   1_555    1_555 yes
  C9     C10    1.557(3)     1_555    1_555 yes
  C9     C12    1.536(4)     1_555    1_555 yes
  C9     C16    1.526(4)     1_555    1_555 yes
  C10    N4     1.4540(26)   1_555    1_555 yes
  C10    C9     1.557(3)     1_555    1_555 yes
  C10    H11    1.199(4)     1_555    1_555 yes
  C10    C20    1.5418(30)   1_555    1_555 yes
  H11    C10    1.199(4)     1_555    1_555 yes
  C12    C9     1.536(4)     1_555    1_555 yes
  C12    H13    1.264(9)     1_555    1_555 yes
  C12    H14    1.041(12)    1_555    1_555 yes
  C12    H15    1.088(9)     1_555    1_555 yes
  H13    C12    1.264(9)     1_555    1_555 yes
  H14    C12    1.041(12)    1_555    1_555 yes
  H15    C12    1.088(9)     1_555    1_555 yes
  C16    C9     1.526(4)     1_555    1_555 yes
  C16    H17    1.034(8)     1_555    1_555 yes
  C16    H18    1.203(8)     1_555    1_555 yes
  C16    H19    1.288(12)    1_555    1_555 yes
  H17    C16    1.034(8)     1_555    1_555 yes
  H18    C16    1.203(8)     1_555    1_555 yes
  H19    C16    1.288(12)    1_555    1_555 yes
  C20    C10    1.5418(30)   1_555    1_555 yes
  C20    O21    1.240(4)     1_555    1_555 yes
  C20    O22    1.241(4)     1_555    1_555 yes
  O21    C20    1.240(4)     1_555    1_555 yes
  O21    Na47   2.271(8)     1_555    1_555 yes
  O21    Na47   2.554(8)     1_555    2_567 yes
  O22    C20    1.241(4)     1_555    1_555 yes
  O22    Na47   2.344(8)     1_555    2_567 yes
  N23    C1     1.458(3)     1_555    1_555 yes
  N23    H24    1.061(5)     1_555    1_555 yes
  N23    C25    1.3536(30)   1_555    1_555 yes
  H24    N23    1.061(5)     1_555    1_555 yes
  C25    N23    1.3536(30)   1_555    1_555 yes
  C25    O26    1.2382(31)   1_555    1_555 yes
  C25    C27    1.4916(29)   1_555    1_555 yes
  O26    C25    1.2382(31)   1_555    1_555 yes
  O26    Na47   2.325(8)     1_555    2_557 yes
  C27    C25    1.4916(29)   1_555    1_555 yes
  C27    C28    1.3679(28)   1_555    1_555 yes
  C27    C31    1.4344(28)   1_555    1_555 yes
  C28    C27    1.3679(28)   1_555    1_555 yes
  C28    O29    1.3481(22)   1_555    1_555 yes
  C28    C32    1.488(3)     1_555    1_555 yes
  O29    C28    1.3481(22)   1_555    1_555 yes
  O29    N30    1.4249(26)   1_555    1_555 yes
  N30    O29    1.4249(26)   1_555    1_555 yes
  N30    C31    1.3145(26)   1_555    1_555 yes
  C31    C27    1.4344(28)   1_555    1_555 yes
  C31    N30    1.3145(26)   1_555    1_555 yes
  C31    C36    1.4866(28)   1_555    1_555 yes
  C32    C28    1.488(3)     1_555    1_555 yes
  C32    H34    1.162(11)    1_555    1_555 yes
  C32    H35    1.153(8)     1_555    1_555 yes
  H33    C37    0.912(6)     1_555    1_655 yes
  H34    C32    1.162(11)    1_555    1_555 yes
  H35    C32    1.153(8)     1_555    1_555 yes
  C36    C31    1.4866(28)   1_555    1_555 yes
  C36    C38    1.4005(25)   1_555    1_555 yes
  C36    C39    1.3974(22)   1_555    1_555 yes
  C37    H33    0.912(6)     1_555    1_455 yes
  C37    C40    1.3834(29)   1_555    1_555 yes
  C37    C41    1.379(4)     1_555    1_555 yes
  C37    H45    1.137(5)     1_555    1_555 yes
  C38    C36    1.4005(25)   1_555    1_555 yes
  C38    C41    1.3887(30)   1_555    1_555 yes
  C38    H42    1.106(5)     1_555    1_555 yes
  C39    C36    1.3974(22)   1_555    1_555 yes
  C39    C40    1.3849(32)   1_555    1_555 yes
  C39    Cl46   1.741(3)     1_555    1_555 yes
  C40    C37    1.3834(29)   1_555    1_555 yes
  C40    C39    1.3849(32)   1_555    1_555 yes
  C40    H43    1.182(5)     1_555    1_555 yes
  C41    C37    1.379(4)     1_555    1_555 yes
  C41    C38    1.3887(30)   1_555    1_555 yes
  C41    H44    1.101(5)     1_555    1_555 yes
  H42    C38    1.106(5)     1_555    1_555 yes
  H43    C40    1.182(5)     1_555    1_555 yes
  H44    C41    1.101(5)     1_555    1_555 yes
  H45    C37    1.137(5)     1_555    1_555 yes
  Cl46   C39    1.741(3)     1_555    1_555 yes
  Na47   O21    2.271(8)     1_555    1_555 yes
  Na47   O21    2.554(8)     1_555    2_467 yes
  Na47   O22    2.344(8)     1_555    2_467 yes
  Na47   O26    2.325(8)     1_555    2_457 yes
  Na47   O48    2.258(8)     1_555    1_555 yes
  O48    Na47   2.258(8)     1_555    1_555 yes
  O48    H49    0.933(8)     1_555    1_555 yes
  O48    H50    0.858(8)     1_555    1_555 yes
  H49    O48    0.933(8)     1_555    1_555 yes
  H49    H50    1.37049      1_555    1_555 yes
  H50    O48    0.858(8)     1_555    1_555 yes
  H50    H49    1.37049      1_555    1_555 yes

loop_
   _geom_angle_atom_site_label_1
   _geom_angle_atom_site_label_2
   _geom_angle_atom_site_label_3
   _geom_angle
   _geom_angle_site_symmetry_1
   _geom_angle_site_symmetry_2
   _geom_angle_site_symmetry_3
   _geom_angle_publ_flag
  H2     C1     C3     108.9(5)      1_555  1_555    1_555 yes
  H2     C1     C5     108.5(4)      1_555  1_555    1_555 yes
  C3     C1     C5     85.06(16)     1_555  1_555    1_555 yes
  H2     C1     N23    115.2(4)      1_555  1_555    1_555 yes
  C3     C1     N23    116.2(4)      1_555  1_555    1_555 yes
  C5     C1     N23    118.97(27)    1_555  1_555    1_555 yes
  C1     C3     N4     92.01(15)     1_555  1_555    1_555 yes
  C1     C3     O7     135.71(31)    1_555  1_555    1_555 yes
  N4     C3     O7     131.09(21)    1_555  1_555    1_555 yes
  C3     N4     C5     94.34(15)     1_555  1_555    1_555 yes
  C3     N4     C10    126.9(4)      1_555  1_555    1_555 yes
  C5     N4     C10    117.47(16)    1_555  1_555    1_555 yes
  C1     C5     N4     87.86(15)     1_555  1_555    1_555 yes
  C1     C5     H6     115.5(3)      1_555  1_555    1_555 yes
  N4     C5     H6     110.2(4)      1_555  1_555    1_555 yes
  C1     C5     S8     120.08(21)    1_555  1_555    1_555 yes
  N4     C5     S8     105.27(16)    1_555  1_555    1_555 yes
  H6     C5     S8     113.6(3)      1_555  1_555    1_555 yes
  C10    C9     C12    111.31(29)    1_555  1_555    1_555 yes
  C10    C9     C16    110.08(29)    1_555  1_555    1_555 yes
  C12    C9     C16    110.84(24)    1_555  1_555    1_555 yes
  N4     C10    C9     106.74(18)    1_555  1_555    1_555 yes
  N4     C10    H11    107.5(4)      1_555  1_555    1_555 yes
  C9     C10    H11    110.9(4)      1_555  1_555    1_555 yes
  N4     C10    C20    111.94(20)    1_555  1_555    1_555 yes
  C9     C10    C20    114.12(31)    1_555  1_555    1_555 yes
  H11    C10    C20    105.5(3)      1_555  1_555    1_555 yes
  C9     C12    H13    103.1(6)      1_555  1_555    1_555 yes
  C9     C12    H14    111.1(6)      1_555  1_555    1_555 yes
  H13    C12    H14    107.3(7)      1_555  1_555    1_555 yes
  C9     C12    H15    107.3(6)      1_555  1_555    1_555 yes
  H13    C12    H15    104.4(8)      1_555  1_555    1_555 yes
  H14    C12    H15    121.8(9)      1_555  1_555    1_555 yes
  C9     C16    H17    119.1(6)      1_555  1_555    1_555 yes
  C9     C16    H18    112.6(6)      1_555  1_555    1_555 yes
  H17    C16    H18    112.4(6)      1_555  1_555    1_555 yes
  C9     C16    H19    107.2(5)      1_555  1_555    1_555 yes
  H17    C16    H19    106.1(8)      1_555  1_555    1_555 yes
  H18    C16    H19    96.7(7)       1_555  1_555    1_555 yes
  C10    C20    O21    117.28(29)    1_555  1_555    1_555 yes
  C10    C20    O22    116.73(29)    1_555  1_555    1_555 yes
  O21    C20    O22    125.04(32)    1_555  1_555    1_555 yes
  C20    O21    Na47   135.8(5)      1_555  1_555    1_555 yes
  C20    O22    Na47   95.0(4)       1_555  1_555    2_567 yes
  C1     N23    H24    117.1(4)      1_555  1_555    1_555 yes
  C1     N23    C25    121.14(27)    1_555  1_555    1_555 yes
  H24    N23    C25    121.8(5)      1_555  1_555    1_555 yes
  N23    C25    O26    121.61(25)    1_555  1_555    1_555 yes
  N23    C25    C27    116.1(4)      1_555  1_555    1_555 yes
  O26    C25    C27    120.57(22)    1_555  1_555    1_555 yes
  C25    O26    Na47   125.1(8)      1_555  1_555    2_557 yes
  C25    C27    C28    125.57(23)    1_555  1_555    1_555 yes
  C25    C27    C31    129.66(25)    1_555  1_555    1_555 yes
  C28    C27    C31    104.49(11)    1_555  1_555    1_555 yes
  C27    C28    O29    109.50(12)    1_555  1_555    1_555 yes
  C27    C28    C32    133.47(23)    1_555  1_555    1_555 yes
  O29    C28    C32    116.49(20)    1_555  1_555    1_555 yes
  C28    O29    N30    108.68(13)    1_555  1_555    1_555 yes
  O29    N30    C31    105.60(15)    1_555  1_555    1_555 yes
  C27    C31    N30    110.67(14)    1_555  1_555    1_555 yes
  C27    C31    C36    130.82(20)    1_555  1_555    1_555 yes
  N30    C31    C36    117.95(17)    1_555  1_555    1_555 yes
  C28    C32    H34    103.6(8)      1_555  1_555    1_555 yes
  C28    C32    H35    109.8(4)      1_555  1_555    1_555 yes
  H34    C32    H35    107.0(9)      1_555  1_555    1_555 yes
  C31    C36    C38    119.31(20)    1_555  1_555    1_555 yes
  C31    C36    C39    122.83(16)    1_555  1_555    1_555 yes
  C38    C36    C39    117.86(15)    1_555  1_555    1_555 yes
  H33    C37    C40    124.6(8)      1_455  1_555    1_555 yes
  H33    C37    C41    112.5(7)      1_455  1_555    1_555 yes
  C40    C37    C41    120.01(18)    1_555  1_555    1_555 yes
  H33    C37    H45    23.33(17)     1_455  1_555    1_555 yes
  C40    C37    H45    116.5(5)      1_555  1_555    1_555 yes
  C41    C37    H45    123.3(5)      1_555  1_555    1_555 yes
  C36    C38    C41    120.31(19)    1_555  1_555    1_555 yes
  C36    C38    H42    120.9(5)      1_555  1_555    1_555 yes
  C41    C38    H42    118.6(5)      1_555  1_555    1_555 yes
  C36    C39    C40    121.09(16)    1_555  1_555    1_555 yes
  C36    C39    Cl46   120.64(20)    1_555  1_555    1_555 yes
  C40    C39    Cl46   116.76(26)    1_555  1_555    1_555 yes
  C37    C40    C39    119.13(20)    1_555  1_555    1_555 yes
  C37    C40    H43    122.0(5)      1_555  1_555    1_555 yes
  C39    C40    H43    116.2(4)      1_555  1_555    1_555 yes
  C37    C41    C38    120.36(18)    1_555  1_555    1_555 yes
  C37    C41    H44    117.2(5)      1_555  1_555    1_555 yes
  C38    C41    H44    122.4(6)      1_555  1_555    1_555 yes
  O21    Na47   O22    99.8(3)       1_555  1_555    2_467 yes
  O21    Na47   O26    94.8(3)       1_555  1_555    2_457 yes
  O22    Na47   O26    110.7(3)      2_467  1_555    2_457 yes
  O21    Na47   O48    106.2(4)      1_555  1_555    1_555 yes
  O22    Na47   O48    144.2(3)      2_467  1_555    1_555 yes
  O26    Na47   O48    91.26(31)     2_457  1_555    1_555 yes
  Na47   O48    H49    127.8(6)      1_555  1_555    1_555 yes
  Na47   O48    H50    119.1(6)      1_555  1_555    1_555 yes
  H49    O48    H50    99.8(8)       1_555  1_555    1_555 yes
_pd_proc_ls_pref_orient_corr
;
Simple spherical harmonic correction Order = 0
    Coefficients:  
;
_pd_proc_ls_profile_function
;
  Crystallite size in microns with "isotropic" model:
  parameters: Size, G/L mix
    0.738, 1.000, 
  Microstrain, "generalized" model (10^6^ * delta Q/Q)
  parameters: S400, S040, S004, S220, S202, S022, G/L mix
    40147.137, 473.570, 1540.561, 9036.070, -1394.377, 993.567, 1.000, 

;

data_cloxacillin_pwd_0
_pd_proc_ls_profile_function
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    1.163, -0.126, 0.063, 0.000, 0.000, 0.002, 
;
# Information for histogram 0: PWDR 11bmb_4851.fxye Bank 1
_pd_block_id
   2019-03-25T11:19|cloxacillin|KadukJames|APS11BM_hist_0
# GSAS-II edited template follows Instrument_Template
#==============================================================================
# 9. INSTRUMENT CHARACTERIZATION

_exptl_special_details
; ?
;

# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location
; ?
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;

_diffrn_source                    ?       
_diffrn_source_target             ?
_diffrn_source_type               ?
_diffrn_measurement_device_type   ?       
_diffrn_detector                  ?       
_diffrn_detector_type             ?       # make or model of detector

_pd_meas_scan_method              ?       # options are 'step', 'cont',
                                          # 'tof', 'fixed' or
                                          # 'disp' (= dispersive)
_pd_meas_special_details
;  ?
;

# The following two items identify the program(s) used (if appropriate).
_computing_data_collection        ?        
_computing_data_reduction         ?                   

# Describe any processing performed on the data, prior to refinement.
# For example: a manual Lp correction or a precomputed absorption correction
_pd_proc_info_data_reduction      ?

# The following item is used for angular dispersive measurements only.

_diffrn_radiation_monochromator   ?        

# The following items are used to define the size of the instrument.
# Not all distances are appropriate for all instrument types.

_pd_instr_dist_src/mono           ?
_pd_instr_dist_mono/spec          ?
_pd_instr_dist_src/spec           ?
_pd_instr_dist_spec/anal          ?
_pd_instr_dist_anal/detc          ?
_pd_instr_dist_spec/detc          ?

# 10. Specimen size and mounting information

# The next three fields give the specimen dimensions in mm.  The equatorial 
# plane contains the incident and diffracted beam.

_pd_spec_size_axial               ?       # perpendicular to 
                                          # equatorial plane

_pd_spec_size_equat               ?       # parallel to 
                                          # scattering vector 
                                          # in transmission

_pd_spec_size_thick               ?       # parallel to 
                                          # scattering vector 
                                          # in reflection

_pd_spec_mounting                         # This field should be
                                          # used to give details of the 
                                          # container.
; ?
;

_pd_spec_mount_mode               ?       # options are 'reflection' 
                                          # or 'transmission'
    
_pd_spec_shape                    ?       # options are 'cylinder' 
                                          # 'flat_sheet' or 'irregular'


_diffrn_radiation_wavelength  0.41285

# PHASE TABLE
loop_
   _pd_phase_id
   _pd_phase_block_id
   _pd_phase_mass_%
  1  2019-03-25T11:19|cloxacillin|phase_1|KadukJames  0.00330(7)
  0  2019-03-25T11:19|cloxacillin|phase_0|KadukJames  0.997(3)
loop_
   _gsas_proc_phase_R_F_factor
   _gsas_proc_phase_R_Fsqd_factor
   _gsas_proc_phase_id
   _gsas_proc_phase_block_id
    0.03201  0.07502  1  2019-03-25T11:19|cloxacillin|phase_1|KadukJames
    0.02078  0.03378  0  2019-03-25T11:19|cloxacillin|phase_0|KadukJames
_pd_proc_ls_prof_R_factor     0.06459
_pd_proc_ls_prof_wR_factor    0.07658
_gsas_proc_ls_prof_R_B_factor   0.07286
_gsas_proc_ls_prof_wR_B_factor  0.09561
_pd_proc_ls_prof_wR_expected  0.04668
_diffrn_radiation_probe  x-ray
_diffrn_radiation_polarisn_ratio  0.9900
_pd_proc_ls_background_function
;
Background function: "chebyschev" function with 3 terms:
    -63(15), 421(26), -155(12), 
  Background Debye function parameters: A, R, U:
    4.49(23), 0.180, 0.100, 
    6.2(3), 0.540, 0.100, 
    -4.28(5), 0.960, 0.100, 
    0.84(27), 1.220, 0.100, 
    1.03(23), 1.630, 0.100, 
;
_diffrn_ambient_temperature  295
_diffrn_ambient_pressure  100

# STRUCTURE FACTOR TABLE
_reflns_number_total  1114
_reflns_d_resolution_low    12.780
_reflns_d_resolution_high   1.082

# POWDER DATA TABLE
_pd_meas_2theta_range_min  0.50000
_pd_meas_2theta_range_max  49.99554
_pd_meas_2theta_range_inc  0.00100
_pd_meas_number_of_points  49574

loop_
   _pd_meas_intensity_total
   _pd_calc_intensity_total
   _pd_proc_intensity_bkg_calc
   _pd_proc_ls_weight
  1513.116811  0            0           0         
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#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
