Intermolecular hydrogen transfer and solubility tuning in multi-component molecular crystals of the API piroxicam
Thomas, Lynne H.; Klapwijk, Anneke R.; Wales, Craig; Wilson, Chick C.; CrystEngComm 16 (2014) 5924–; doi:10.1039/c4ce00246f

data_7216211
_publ_section_title
;
 Intermolecular hydrogen transfer and solubility tuning in multi-component
 molecular crystals of the API piroxicam
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              5924
_journal_paper_doi               10.1039/c4ce00246f
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         '2(C15 H13 N3 O4 S), C4 H4 N2'
_chemical_formula_sum            'C34 H30 N8 O8 S2'
_chemical_formula_weight         742.80
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-01-23T10:51:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                94.159(11)
_cell_angle_beta                 90.513(18)
_cell_angle_gamma                104.78(4)
_cell_formula_units_Z            2
_cell_length_a                   6.792(11)
_cell_length_b                   8.646(15)
_cell_length_c                   29.66(5)
_cell_measurement_temperature    100(2)
_cell_volume                     1679(5)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Rigaku Saturn CCD'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.211
_diffrn_reflns_Laue_measured_fraction_full 0.95
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            17434
_diffrn_reflns_point_group_measured_fraction_full 0.95
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        20
_diffrn_reflns_theta_max         25.929
_diffrn_reflns_theta_min         2.003
_exptl_absorpt_coefficient_mu    0.225
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR, Rigaku 20102'
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_F_000             772
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.239
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         6529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.239
_refine_ls_R_factor_all          0.2644
_refine_ls_R_factor_gt           0.1739
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.4876
_reflns_number_gt                2898
_reflns_number_total             6529
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce00246f2.cif
_cod_data_source_block           cw2
_cod_depositor_comments
'Adding full bibliography for 7216204--7216215.cif.'
_cod_database_code               7216211