data_P1_PhTPPR #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name 'Vallcorba, Oriol' _publ_contact_author_email 'ovallcorba@icmab.es' loop_ _publ_author_name 'Vallcorba, Oriol' 'Adam, Rosa' 'Rius, Jordi' 'Ballesteros, Rafael' 'Amigo, Josep Maria' 'Abarca, Belen' _journal_name_full 'Powder diffraction' #============================================================================== # CHEMICAL DATA _chemical_name_systematic ; 2-{3-phenyl-[1,2,3]triazolo[1,5-a]pyridin-7-yl}pyrazine ; _chemical_formula_moiety 'C16 H11 N5' _chemical_formula_sum 'C16 H11 N5' _chemical_formula_weight 273.29 #============================================================================== # POWDER SPECIMEN AND CRYSTAL DATA _space_group_crystal_system orthorhombic _space_group_name_H-M_alt 'P b c a' _symmetry_int_tables_number 61 loop_ _symmetry_equiv_pos_as_xyz +X,+Y,+Z -X,-Y,-Z +X+1/2,-Y+1/2,-Z -X+1/2,+Y+1/2,+Z -X,+Y+1/2,-Z+1/2 +X,-Y+1/2,+Z+1/2 -X+1/2,-Y,+Z+1/2 +X+1/2,+Y,-Z+1/2 _cell_length_a 23.6216(3) _cell_length_b 12.3664(2) _cell_length_c 9.1739(1) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 2679.83(6) _cell_formula_units_Z 8 _cell_measurement_temperature 298 _exptl_crystal_density_diffrn 1.355 _pd_spec_mounting 'glass capillary' _pd_spec_mount_mode transmission _pd_char_colour white _exptl_crystal_F_000 1136.0 _exptl_absorpt_coefficient_mu 0.690 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 298 _diffrn_radiation_type 'Cu K\a' _pd_meas_scan_method step _diffrn_radiation_wavelength 1.54180 loop_ _diffrn_radiation_wavelength.id _diffrn_radiation_wavelength.wavelength _diffrn_radiation_wavelength.wt K\a1 1.54059 1.0 K\a2 1.54439 0.5 # Measured (not processed) powder pattern details. Angles are in degrees. _pd_meas_number_of_points 5228 _pd_meas_2theta_range_min 2.018 _pd_meas_2theta_range_max 69.982 _pd_meas_2theta_range_inc 0.013 _computing_data_reduction 'DAJUST (Vallcorba et al., 2012)' _computing_structure_solution 'TALP (Vallcorba et al., 2012)' _computing_structure_refinement 'RIBOLS (Rius, 2012)' _computing_publication_material 'PLATON (Spek, 2003)' #============================================================================== # REFINEMENT DATA _pd_proc_ls_profile_function 'Pseudo-Voigt' _pd_proc_ls_background_function 'linear extrapolation of automatically determined points' _pd_proc_ls_prof_wR_factor 0.045 _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details '1/Yobs' _refine_ls_hydrogen_treatment constr _refine_ls_number_parameters 72 _refine_ls_number_restraints 82 _refine_ls_number_reflns 559 _refine_ls_goodness_of_fit_all 1.091 _pd_proc_number_of_points 4845 _pd_proc_2theta_range_min 6.039 _pd_proc_2theta_range_max 69.024 _pd_proc_2theta_range_inc 0.013 #============================================================================== # 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_U_iso_or_equiv N1 N 0.4056(2) 0.3198(5) 0.9131(4) 1.0000 0.054(1) N2 N 0.3666(2) 0.3700(4) 0.9909(4) 1.0000 0.054(1) C3 C 0.3391(2) 0.2936(5) 1.0718(4) 1.0000 0.054(1) C4 C 0.3545(2) 0.0889(5) 1.0945(4) 1.0000 0.054(1) C5 C 0.3868(3) 0.0060(4) 1.0423(4) 1.0000 0.054(1) C6 C 0.4278(2) 0.0257(5) 0.9355(4) 1.0000 0.054(1) C7 C 0.4371(2) 0.1292(5) 0.8814(4) 1.0000 0.054(1) N8 N 0.4051(2) 0.2106(4) 0.9396(4) 1.0000 0.054(1) C9 C 0.3631(2) 0.1933(4) 1.0409(4) 1.0000 0.054(1) N1' N 0.5042(3) 0.0655(5) 0.7036(4) 1.0000 0.054(1) C2' C 0.4791(2) 0.1510(7) 0.7664(4) 1.0000 0.054(1) C3' C 0.4952(3) 0.2527(6) 0.7163(4) 1.0000 0.054(1) N4' N 0.5354(3) 0.2698(4) 0.6160(4) 1.0000 0.054(1) C5' C 0.5598(2) 0.1840(7) 0.5544(4) 1.0000 0.054(1) C6' C 0.5437(3) 0.0826(5) 0.6013(4) 1.0000 0.054(1) C10 C 0.2933(2) 0.3253(6) 1.1737(4) 1.0000 0.054(1) C11 C 0.2483(3) 0.2590(4) 1.2081(4) 1.0000 0.054(1) C12 C 0.2049(3) 0.2912(6) 1.3003(4) 1.0000 0.054(1) C13 C 0.2081(3) 0.3914(6) 1.3651(4) 1.0000 0.054(1) C14 C 0.2530(3) 0.4577(4) 1.3330(4) 1.0000 0.054(1) C15 C 0.2951(3) 0.4271(6) 1.2365(4) 1.0000 0.054(1) H4 H 0.3268 0.0756 1.1642 1.0000 0.054 H5 H 0.3821 -0.0640 1.0770 1.0000 0.054 H6 H 0.4490 -0.0316 0.8991 1.0000 0.054 H3' H 0.4770 0.3124 0.7564 1.0000 0.054 H5' H 0.5864 0.1932 0.4808 1.0000 0.054 H6' H 0.5612 0.0232 0.5585 1.0000 0.054 H11 H 0.2472 0.1893 1.1698 1.0000 0.054 H12 H 0.1743 0.2453 1.3166 1.0000 0.054 H13 H 0.1799 0.4135 1.4292 1.0000 0.054 H14 H 0.2554 0.5253 1.3769 1.0000 0.054 H15 H 0.3240 0.4754 1.2145 1.0000 0.054