#################
## 
#################

data_AUDIT

_audit_contact_author_email   
;
josehernandoquintana@gmail.com
;

_audit_contact_author_name   
;
Jose H. Quintana Mendoza
;

_audit_creation_date   '2016/08/26 11:24:23'



data_Phase1


_publ_section_abstract
;
Alpha lipoic acid (ALA) C6H14O2S2 is a naturally 
occurring compound that is synthesized
 in small amounts by plants and animals, including humans. 
ALA is covalently bound to specific proteins,
 which function as cofactors for several important mitochondrial 
enzyme complexes and studies suggest that they might help with type 2 diabetes. 
In the Cambridge Structural Database (CSD) 
there are four entries related to this compound: 
two for lipoic acid and two for complexes. In the PDF-4, 
two experimental unindexed patterns are reported. 
The material crystallizes in a monoclinic crystal system, 
group space P21/a and cell parameters 
a= 9.237(1), b= 9.960 (1), 
c= 11.787(2), Beta= 109.13(1) and V= 1024.6(2).  
;

#
# Data from PDFEAPC CellPar Panel
#

#
# cellvalues
#

_space_group_name_H-M_alt  P21/a
_cell_length_a  9.237(1)
_cell_length_b  9.960(1)
_cell_length_c  11.787(2)
_cell_angle_alpha  90
_cell_angle_beta  109.13(1)
_cell_angle_gamma  90
_cell_formula_units_Z  4
_cell_volume  1024.6 
_exptl_crystal_density_meas  ?
_chemical_formula_weight  206.33
_symmetry_cell_setting monoclinic

#
#  experimental conditions of cell related measurements


#

_exptl_crystal_density_meas_temp  298(1)



#
# Data from PDFEAPC Name Panel_Phase1
#

loop_
_chemical_name_common
'Alpha lipoic acid'   

loop_
_chemical_name_systematic
;(R,S)-5-(1,2-dithiolan-3-yl)pentanoic acid;



#
# Data from PDFEAPC Formula Panel:Phase1
#

_chemical_formula_sum  'C8 H14 S2 O2'
_chemical_formula_iupac  'C8 H14 S2 O2'
_chemical_formula_structural  ?
_chemical_formula_analytical  ?



#
# Data from DataQUACkER Instrumentation Panel:Phase1
#

_pd_instr_cons_illum_flag   no
_diffrn_radiation_monochromator   'Beta filter'
_pd_meas_scan_method   step

##################################
_icdd_PDF_intensity_esd  ?
_icdd_PDF_RIR  ?
_pd_meas_2theta_range_min  5.00000
_icdd_PDF_goniometer_radius  280
_pd_calib_std_external_name  'SRM 676a'
_pd_instr_geometry  'Diffractometer:Bragg Brentano'


_pd_meas_units_of_intensity   Diffractometer:Diffractometer:

#
# Data from PDFEAPC ConditionsPanel:Phase1
#

_pd_prep_temperature  298
_pd_prep_temperature_esd  1


_pd_prep_pressure  ?


_diffrn_ambient_temperature  298
_diffrn_ambient_temperature_esd  1


_diffrn_ambient_pressure  ?


_pd_prep_conditions   'Sample recrystallized in water-Ethanol '

#
# Data from PDFEAPC Chemical Properties:Phase1
#

_chemical_melting_point  ?


_chemical_temperature_decomposition  ?


_chemical_temperature_sublimation  ?


_exptl_crystal_colour    white
_chemical_compound_source   'Sample commercially available as 
an Active Pharmaceutical Ingredient'
_icdd_pdf_comments_pp   'Compound stable in ambient conditions.'
#
# Data from DataQUACKER null:Phase1
#

_icdd_PDF_elemental_analysis_details   ?
_icdd_PDF_elemental_analysis_percenttype   ?
loop_
      _icdd_PDF_elemental_analysis_element
      _icdd_PDF_elemental_analysis_percent
 .  . 

##########################################

#
# Data from DataQUACkER Reference Panel_Phase1
#

loop_
      _icdd_PDF_reference_code
      _journal_paper_doi
      _journal_coden_astm
      _journal_name_full
      _publ_section_title
      _journal_volume
      _journal_issue
      _journal_year
      _journal_page_first
      _journal_page_last
      _publ_author_name
.   .   .   .   'Levocetericine HCl'   .   .   .   .   .   .   

##########################################

#
# Data from PDFEAPC Comment Panel:Phase1
#

loop_
      _icdd_PDF_comment_type
      _icdd_PDF_comment
BI   'Active Pharmaceutical Ingredient'   

##########################################

data_AtomicCoordinates_Phase1

#
# Data from PDFEAPC null
#

_refine_ls_R_factor_all  ?
_refine_ls_R_factor_gt  ?
_refine_ls_wR_factor_all  ?
_refine_ls_wR_factor_gt  ?
_pd_proc_ls_prof_R_factor  ?
_pd_proc_ls_prof_wR_factor  ?
_refine_ls_goodness_of_fit_all  ?
_pd_proc_ls_prof_wR_expected  ?
_refine_ls_R_I_factor  ?


_refine_special_details    
#
# Data from PDFEAPC CellPar Panel
#

#
# cellvalues
#

_exptl_method   ?
_space_group_name_H-M_alt  ?
_cell_length_a  ?
_cell_length_b  ?
_cell_length_c  ?
_cell_angle_alpha  ?
_cell_angle_beta  ?
_cell_angle_gamma  ?
_cell_formula_units_Z  ?
_cell_volume  ?
_exptl_crystal_density_meas  ?
_icdd_density_calculated  ?
_chemical_formula_weight  ?
_space_group_crystal_system  UNKNOWN
_icdd_PDF_space_group_origin  NONE


#
# Data from DataQUACkER Symmetry Operators_Phase1
#

_cell_measurement_temperature  ?


_cell_measurement_pressure  ?


_icdd_PDF_global_displacement_parameter_type   NONE
#
# Data from DataQUACKER Coordinate Panel
#

loop_
      _local_atom_site_seq
      _atom_site_label
      _atom_site_type_symbol
      _atom_site_fract_x
      _atom_site_fract_y
      _atom_site_fract_z
      _atom_site_occupancy
      _atom_site_Wyckoff_symbol
      _atom_site_B_iso_or_equiv
 .  .  .  .  .  .  .  .  . 

##########################################

data_DIList/PowderData:DILIST-I

#
# Data from DataQUACkER DIList Panel
#

loop_
      _icdd_PDF_comment_type
      _icdd_PDF_comment
DQ   .   
D2   .   
D3   ?   
#
# 
#

_diffrn_radiation_probe   x-ray
_diffrn_radiation_wavelength   1.54056
_diffrn_radiation_type   CuKa1

##################################
loop_
      _icdd_PDF_dilist_twotheta
      _refln_intensity_meas
      _refln_index_h
      _refln_index_k
      _refln_index_l
      _icdd_PDF_dilist_ied
      _icdd_PDF_refln_multiple_flag

7.93	110	0	0	1	.	false
11.902	108	0	1	1	.	false
13.458	7	-1	1	0	.	false
13.851	119	-1	1	1	.	false
15.924	3	0	0	2	.	false
17.271	42	1	1	1	.	false
17.796	396	0	2	0	.	false
18.158	162	-1	1	2	.	false
19.23	9	-2	0	1	.	false
19.494	1	0	2	1	.	false
20.305	14	2	0	0	.	false
20.517	2	1	2	0	.	false
20.764	65	-1	2	1	.	false
21.232	2	-2	1	1	.	false
21.34	12	-2	0	2	.	false
22.26	3	2	1	0	.	false
23.204	622	1	2	1	.	false
23.333	1000	1	1	2	.	false
23.941	188	0	0	3	.	false
24.441	66	-1	1	3	.	false
25.589	110	0	1	3	.	false
25.831	8	2	1	1	.	false
25.936	6	-2	0	3	.	false
27.441	2	-2	1	3	.	false
27.95	14	-2	2	2	.	false
28.014	10	0	3	1	.	false
28.76	6	1	3	0	.	false
28.926	20	-1	3	1	.	false
29.821	3	2	0	2	.	false
29.992	5	0	2	3	.	false
30.24	6	2	2	1	.	false
30.445	9	-3	1	1	.	false
30.799	3	1	3	1	.	false
30.949	18	-3	1	2	.	false
31.23	15	2	1	2	.	false
31.301	21	-1	3	2	.	false
31.634	46	-1	1	4	.	false
31.949	33	-2	0	4	.	false
32.117	48	0	0	4	.	false
33.208	3	-2	1	4	.	false
33.358	4	0	1	4	.	false
34.269	4	1	2	3	.	false
34.645	3	1	3	2	.	false
34.756	4	-3	2	2	.	false
35.382	24	-1	2	4	.	false
35.684	1	-3	2	0	.	false
36.047	18	0	4	0	.	false
36.285	20	0	3	3	.	false
36.566	2	2	0	3	.	false
36.8	25	-2	2	4	.	false
36.956	10	0	2	4	.	false
37.07	7	-3	2	3	.	false
37.608	11	-2	3	3	.	false
37.747	26	-3	1	4	.	false
38.937	7	3	2	1	.	false
39.06	19	-4	0	2	.	false
39.326	3	-1	1	5	.	false
39.589	16	-1	4	2	.	false
39.966	8	-2	1	5	.	false
40.173	9	-4	1	2	.	false
40.434	21	-4	1	1	.	false
40.533	17	2	3	2	.	false
40.995	19	-3	2	4	.	false
41.258	8	1	2	4	.	false
41.475	7	0	1	5	.	false
41.568	3	-4	1	3	.	false
41.721	1	2	4	0	.	false
42.263	6	-2	4	2	.	false
42.462	7	-3	3	3	.	false
43.094	2	-2	2	5	.	false
43.532	8	-4	2	1	.	false
43.747	17	0	4	3	.	false
43.848	19	2	4	1	.	false
44.039	13	3	3	1	.	false
44.463	1	-4	1	4	.	false
44.856	0	4	0	1	.	false
45.366	1	4	2	0	.	false
45.789	2	4	1	1	.	false
45.983	6	-3	3	4	.	false
46.164	4	-3	2	5	.	false
46.24	5	1	3	4	.	false
46.375	4	3	1	3	.	false
46.48	3	-2	0	6	.	false
46.738	1	-1	5	0	.	false
46.879	1	-1	5	1	.	false
47.326	9	-4	2	4	.	false
47.471	4	-1	1	6	.	false
47.802	8	-4	0	5	.	false
47.867	8	-2	3	5	.	false
48.031	7	-4	3	2	.	false
48.21	3	3	3	2	.	false
48.464	5	-1	5	2	.	false
48.698	5	-4	1	5	.	false
48.922	17	-2	4	4	.	false
49.011	18	0	0	6	.	false
50.001	6	-4	3	0	.	false
50.29	5	2	5	0	.	false
50.822	5	-2	5	2	.	false
52.324	4	-3	4	4	.	false
52.74	5	-5	1	4	.	false
53.273	6	-4	0	6	.	false
54.531	9	-1	3	6	.	false
55.301	5	-4	4	3	.	false
55.938	5	0	6	1	.	false
56.826	4	-3	1	7	.	false



##########################################
#
# #########
#

_icdd_PDF_dilist_intensity_max   ?
#
# #########
#

data_DIList/PowderData:DILIST-II

#
# Data from DataQUACkER DIList Panel
#

loop_
      _icdd_PDF_comment_type
      _icdd_PDF_comment
DQ   .   
D2   'PeakFinding :'   
D3   ?   
#
# 
#

_diffrn_radiation_probe   x-ray
_diffrn_radiation_wavelength   1.54056
_diffrn_radiation_type   CuKa1

##################################
loop_
      _refln_d_spacing
      _pd_peak_intensity
      _refln_index_h
      _refln_index_k
      _refln_index_l
      _icdd_PDF_dilist_ied
      _icdd_PDF_refln_multiple_flag
7.93	56	0	0	1	.	false
11.902	54	0	1	1	.	false
13.458	3	-1	1	0	.	false
13.851	61	-1	1	1	.	false
15.924	1	0	0	2	.	false
17.271	28	1	1	1	.	false
17.796	173	0	2	0	.	false
18.158	81	-1	1	2	.	false
19.23	4	-2	0	1	.	false
19.494	1	0	2	1	.	false
20.305	10	2	0	0	.	false
20.517	1	1	2	0	.	false
20.764	33	-1	2	1	.	false
21.232	1	-2	1	1	.	false
21.34	6	-2	0	2	.	false
22.26	2	2	1	0	.	false
23.204	319	1	2	1	.	false
23.333	1000	1	1	2	.	false
23.941	134	0	0	3	.	false
24.441	34	-1	1	3	.	false
25.589	79	0	1	3	.	false
25.831	6	2	1	1	.	false
25.936	4	-2	0	3	.	false
27.441	1	-2	1	3	.	false
27.95	9	-2	2	2	.	false
28.014	7	0	3	1	.	false
28.76	4	1	3	0	.	false
28.926	10	-1	3	1	.	false
29.821	2	2	0	2	.	false
29.992	2	0	2	3	.	false
30.24	3	2	2	1	.	false
30.445	4	-3	1	1	.	false
30.799	2	1	3	1	.	false
30.949	9	-3	1	2	.	false
31.23	8	2	1	2	.	false
31.301	12	-1	3	2	.	false
31.634	28	-1	1	4	.	false
31.949	20	-2	0	4	.	false
32.117	59	0	0	4	.	false
33.208	4	-2	1	4	.	false
33.358	5	0	1	4	.	false
34.269	5	1	2	3	.	false
34.645	3	1	3	2	.	false
34.756	5	-3	2	2	.	false
35.382	17	-1	2	4	.	false
35.684	1	-3	2	0	.	false
36.047	9	0	4	0	.	false
36.285	11	0	3	3	.	false
36.566	1	2	0	3	.	false
36.8	14	-2	2	4	.	false
36.956	6	0	2	4	.	false
37.07	4	-3	2	3	.	false
37.608	6	-2	3	3	.	false
37.747	16	-3	1	4	.	false
38.937	4	3	2	1	.	false
39.06	11	-4	0	2	.	false
39.326	2	-1	1	5	.	false
39.589	9	-1	4	2	.	false
39.966	4	-2	1	5	.	false
40.173	5	-4	1	2	.	false
40.434	22	-4	1	1	.	false
40.533	16	2	3	2	.	false
40.995	12	-3	2	4	.	false
41.258	5	1	2	4	.	false
41.475	4	0	1	5	.	false
41.568	2	-4	1	3	.	false
41.721	1	2	4	0	.	false
42.263	4	-2	4	2	.	false
42.462	4	-3	3	3	.	false
43.094	2	-2	2	5	.	false
43.532	5	-4	2	1	.	false
43.747	10	0	4	3	.	false
43.848	18	2	4	1	.	false
44.039	13	3	3	1	.	false
44.463	1	-4	1	4	.	false
44.856	0	4	0	1	.	false
45.366	1	4	2	0	.	false
45.789	2	4	1	1	.	false
45.983	3	-3	3	4	.	false
46.164	2	-3	2	5	.	false
46.24	2	1	3	4	.	false
46.375	2	3	1	3	.	false
46.48	1	-2	0	6	.	false
46.738	0	-1	5	0	.	false
46.879	1	-1	5	1	.	false
47.326	5	-4	2	4	.	false
47.471	2	-1	1	6	.	false
47.802	5	-4	0	5	.	false
47.867	4	-2	3	5	.	false
48.031	4	-4	3	2	.	false
48.21	1	3	3	2	.	false
48.464	2	-1	5	2	.	false
48.698	2	-4	1	5	.	false
48.922	9	-2	4	4	.	false
49.011	21	0	0	6	.	false
50.001	7	-4	3	0	.	false
50.29	6	2	5	0	.	false
50.822	7	-2	5	2	.	false
52.324	6	-3	4	4	.	false
52.74	6	-5	1	4	.	false
53.273	5	-4	0	6	.	false
54.531	4	-1	3	6	.	false
55.301	4	-4	4	3	.	false
55.938	3	0	6	1	.	false
56.826	4	-3	1	7	.	false
  

##########################################
#
# #########
#

_icdd_PDF_dilist_intensity_max   ?
#
# #########
#

data_DIList/PowderData:RAWDATA

#
# Data from DataQUACkER POWDERPATTERN Panel
#

_diffrn_radiation_probe   x-ray
_diffrn_radiation_wavelength   1.54056
_diffrn_radiation_type   CuKa1

##################################
_pd_meas_2theta_range_max   50.0004000
_pd_meas_2theta_range_inc   .01526
_icdd_PDF_dilist_intensity_type   0
_pd_meas_2theta_range_min   5.0
_pd_meas_number_of_points   2949

##################################
loop_
      _pd_meas_2theta_scan
      _pd_meas_counts_total

2 3448
2.01526 3238
2.03053 3061
2.04579 2980
2.06106 2826
2.07632 2769
2.09159 2673
2.10685 2518
2.12212 2541
2.13738 2488
2.15265 2343
2.16791 2274
2.18318 2180
2.19844 2167
2.21371 2173
2.22897 2068
2.24424 2070
2.2595 1996
2.27476 1886
2.29003 1869
2.30529 1871
2.32056 1841
2.33582 1802
2.35109 1808
2.36635 1676
2.38162 1726
2.39688 1668
2.41215 1619
2.42741 1653
2.44268 1672
2.45794 1594
2.47321 1576
2.48847 1519
2.50374 1481
2.519 1491
2.53426 1498
2.54953 1367
2.56479 1406
2.58006 1378
2.59532 1324
2.61059 1399
2.62585 1279
2.64112 1324
2.65638 1244
2.67165 1196
2.68691 1254
2.70218 1235
2.71744 1194
2.73271 1216
2.74797 1179
2.76324 1173
2.7785 1103
2.79376 1078
2.80903 1110
2.82429 1111
2.83956 1106
2.85482 1004
2.87009 1057
2.88535 980
2.90062 980
2.91588 1006
2.93115 1043
2.94641 970
2.96168 932
2.97694 972
2.99221 907
3.00747 895
3.02274 961
3.038 849
3.05326 857
3.06853 918
3.08379 820
3.09906 850
3.11432 784
3.12959 853
3.14485 821
3.16012 825
3.17538 727
3.19065 819
3.20591 770
3.22118 765
3.23644 731
3.25171 763
3.26697 677
3.28224 708
3.2975 705
3.31276 640
3.32803 643
3.34329 663
3.35856 624
3.37382 615
3.38909 601
3.40435 660
3.41962 577
3.43488 612
3.45015 551
3.46541 541
3.48068 493
3.49594 471
3.51121 425
3.52647 442
3.54174 447
3.557 414
3.57226 414
3.58753 406
3.60279 405
3.61806 400
3.63332 377
3.64859 378
3.66385 341
3.67912 308
3.69438 294
3.70965 248
3.72491 263
3.74018 226
3.75544 252
3.77071 220
3.78597 244
3.80124 244
3.8165 214
3.83176 262
3.84703 228
3.86229 248
3.87756 213
3.89282 230
3.90809 241
3.92335 210
3.93862 265
3.95388 242
3.96915 222
3.98441 207
3.99968 221
4.01494 194
4.03021 220
4.04547 223
4.06074 179
4.076 227
4.09126 200
4.10653 225
4.12179 248
4.13706 218
4.15232 221
4.16759 236
4.18285 204
4.19812 214
4.21338 225
4.22865 228
4.24391 189
4.25918 229
4.27444 243
4.28971 216
4.30497 208
4.32024 209
4.3355 217
4.35076 240
4.36603 208
4.38129 222
4.39656 248
4.41182 243
4.42709 211
4.44235 250
4.45762 198
4.47288 223
4.48815 215
4.50341 216
4.51868 213
4.53394 225
4.54921 223
4.56447 245
4.57974 229
4.595 264
4.61027 235
4.62553 223
4.64079 234
4.65606 238
4.67132 240
4.68659 268
4.70185 252
4.71712 223
4.73238 263
4.74765 245
4.76291 257
4.77818 244
4.79344 251
4.80871 271
4.82397 271
4.83924 279
4.8545 239
4.86977 243
4.88503 263
4.90029 262
4.91556 281
4.93082 264
4.94609 291
4.96135 282
4.97662 285
4.99188 267
5.00715 275
5.02241 286
5.03768 256
5.05294 269
5.06821 279
5.08347 286
5.09874 260
5.114 313
5.12927 247
5.14453 284
5.15979 284
5.17506 316
5.19032 272
5.20559 283
5.22085 307
5.23612 279
5.25138 275
5.26665 289
5.28191 268
5.29718 301
5.31244 310
5.32771 313
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70.0043 309

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_icdd_PDF_dilist_intensity_max   ?
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data_REFERENCEPATT:RAWDATA

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# Data from DataQUACkER POWDERPATTERN Panel
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_diffrn_radiation_probe   ?
_diffrn_radiation_wavelength   ?
_diffrn_radiation_type   ?

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;