An analysis of the experimental and theoretical charge density distributions of the piroxicam–saccharin co-crystal and its constituents
Du, Jonathan J.; Váradi, Linda; Williams, Peter A.; Groundwater, Paul W.; Overgaard, Jacob; Platts, James A.; Hibbs, David E.; RSC Adv. 6 (2016) 81578–; doi:10.1039/C6RA10411H

data_7226400
_publ_section_title
;
 An analysis of the experimental and theoretical charge density
 distributions of the piroxicam--saccharin co-crystal and its constituents
;
_journal_issue                   85
_journal_name_full               'RSC Adv.'
_journal_page_first              81578
_journal_paper_doi               10.1039/C6RA10411H
_journal_volume                  6
_journal_year                    2016
_chemical_formula_sum            'C22 H18 N4 O7 S2'
_chemical_formula_weight         514.52
_chemical_name_common            'Piroxicam-Saccharin cocrystal'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-04-15 deposited with the CCDC.
2016-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                66.973(5)
_cell_angle_beta                 71.019(5)
_cell_angle_gamma                89.378(5)
_cell_formula_units_Z            2
_cell_length_a                   9.516(5)
_cell_length_b                   10.397(5)
_cell_length_c                   12.669(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      65.65
_cell_measurement_theta_min      2.92
_cell_volume                     1081.0(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Agilent Technologies SuperNova CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_number            33446
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         62.675
_diffrn_reflns_theta_min         2.919
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_refine_diff_density_max         1.135
_refine_diff_density_min         -1.392
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         33446
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.080
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0636P)^2^+0.0609P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1102
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26912
_reflns_number_total             33446
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra10411h2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1081.1(9)
_cod_database_code               7226400
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              95123
_shelx_hkl_checksum              89881