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_4502060
_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         'C6 H8 O6, C6 H5 N O2'
_chemical_formula_sum            'C12 H13 N O8'
_chemical_formula_weight         299.23
_chemical_name_common            '1:1 Co-crystal of LAA + NA'
_chemical_name_systematic
;
1:1 Co-crystal of L-ascorbic acid and Nicotinic acid  
;
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.39362(16)
_cell_length_b                   8.17308(25)
_cell_length_c                   28.3888(9)
_cell_measurement_temperature    300
_cell_volume                     1251.45(7)
_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     0.698914
_diffrn_source                   synchrotron
_pd_block_diffractogram_id       Saul_10
_pd_instr_location
;
X16C, National Synchrotron Light Source, Brookhaven National Laboratory
;
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        16.0
_pd_meas_2theta_range_min        2.0
_pd_meas_number_of_points        2801
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        16.0
_pd_proc_2theta_range_min        2.0
_pd_proc_ls_background_function
;
Chebyshev polynomial with 11 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        0.09499
_pd_proc_ls_prof_wR_expected     0.05021
_pd_proc_ls_prof_wR_factor       0.11949
_pd_proc_wavelength              0.698914
_pd_spec_mounting
;
capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   2.380
_refine_ls_number_parameters     46
_refine_ls_weighting_details     1/(sigma*sigma)
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            cg1009237_si_010.cif
_cod_data_source_block           Saul_10
_cod_database_code               4502060