Experimental electron densities of neutral and zwitterionic forms of the drug piroxicam
Shi, X.; El Hassan, N.; Ikni, A.; Li, W.; Guiblin, N.; Spasojević de-Biré, A.; Ghermani, N. E.; CrystEngComm 18 (2016) 3289–; doi:10.1039/C5CE02397A

data_7224732
_publ_section_title
;
 Experimental electron densities of neutral and zwitterionic forms of the
 drug piroxicam
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              3289
_journal_paper_doi               10.1039/C5CE02397A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C9 H9 N3 O2 S2'
_chemical_formula_weight         255.310
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           MoPro12
_audit_update_record
;
2016-02-10 deposited with the CCDC.
2016-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.
_cell_angle_beta                 112.763(5)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   15.488(5)
_cell_length_b                   8.481(5)
_cell_length_c                   17.387(5)
_cell_measurement_reflns_used    9818
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      104.1
_cell_measurement_theta_min      6.579
_cell_volume                     2106.0(15)
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_sigmaI/netI    0.05947
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            34493
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         62.79
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.231
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.474
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         13979
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.000
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          -0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0323
_refine_ls_wR_factor_ref         0.0323
_reflns_number_gt                13979
_reflns_number_total             29020
_reflns_threshold_expression     >3.0sigma(I)
_iucr_refine_instructions_details ' '
_cod_data_source_file            c5ce02397a2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7224730--7224733.cif.'
_cod_original_cell_volume        2106.(2)
_cod_original_sg_symbol_Hall     -p_2yab
_cod_original_sg_symbol_H-M      P_21/a
_cod_database_code               7224732