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_7226401
_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            'C15 H13 N3 O4 S'
_chemical_formula_weight         331.34
_chemical_name_systematic        Piroxicam
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-04-14 deposited with the CCDC.
2016-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.3870(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.034
_cell_length_b                   14.98940(10)
_cell_length_c                   13.89390(10)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      65.67
_cell_measurement_theta_min      2.71
_cell_volume                     1455.817(15)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.908
_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     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_number            15187
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         52.157
_diffrn_reflns_theta_min         2.718
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         15187
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.116
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0599P)^2^+0.0253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1021
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12915
_reflns_number_total             15187
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra10411h2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1455.900(15)
_cod_database_code               7226401
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              88103
_shelx_hkl_checksum              2569