A Comparison of Cocrystal Structure Solutions from Powder and Single Crystal Techniques
Lapidus, Saul H.; Stephens, Peter W.; Arora, Kapildev K.; Shattock, Tanise R.; Zaworotko, Michael J.; Crystal Growth & Design 10 (2010) 4630–; doi:10.1021/cg1009237

data_4502055
_publ_section_title
;
 A Comparison of Cocrystal Structure Solutions from Powder and Single
 Crystal Techniques
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4630
_journal_paper_doi               10.1021/cg1009237
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C12 H12 N2, C7 H6 O3'
_chemical_formula_sum            'C19 H18 N2 O3'
_chemical_formula_weight         322.35
_chemical_name_common            '1:1 Co-crystal of 3HBA + BPEA'
_chemical_name_systematic
;
 1:1 Co-crystal of 3-hydroxybenzoic acid and 1,2-bis(4-pyridyl)ethane 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.1850(29)
_cell_angle_beta                 91.5281(27)
_cell_angle_gamma                91.1061(27)
_cell_formula_units_Z            2
_cell_length_a                   8.0439(2)
_cell_length_b                   9.0985(2)
_cell_length_c                   11.3073(3)
_cell_measurement_temperature    300
_cell_volume                     820.55(4)
_computing_cell_refinement       TOPAS-Academic
_computing_data_collection       SPEC
_computing_data_reduction        TOPAS-Academic
_computing_structure_refinement  TOPAS-Academic
_computing_structure_solution    TOPAS-Academic
_diffrn_ambient_temperature      300
_diffrn_detector                 'NaI scintillation counter'
_diffrn_measurement_device_type  'Huber diffractometer'
_diffrn_radiation_monochromator  'Si(111) channel cut'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.698609
_diffrn_source                   synchrotron
_pd_block_diffractogram_id       Saul_5
_pd_instr_location
;
X16C, National Synchrotron Light Source, Brookhaven National Laboratory
;
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        35.0
_pd_meas_2theta_range_min        3.0
_pd_meas_number_of_points        6401
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        35.0
_pd_proc_2theta_range_min        3.0
_pd_proc_ls_background_function
;
5 Pearson-Voight peaks and Chebyshev polynomial with 78 coefficients
;
_pd_proc_ls_pref_orient_corr
;
none
;
_pd_proc_ls_profile_function
;
Simple_Axial_model function with Rp=9999,Rs=330 in TOPAS-Academic
;
_pd_proc_ls_prof_R_factor        0.05154
_pd_proc_ls_prof_wR_expected     0.01494
_pd_proc_ls_prof_wR_factor       0.05938
_pd_proc_wavelength              0.698609
_pd_spec_mounting
;
capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   3.974
_refine_ls_number_parameters     78
_refine_ls_weighting_details     1/(sigma*sigma)
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            cg1009237_si_005.cif
_cod_data_source_block           Saul_5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        820.550(34)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4502055