Piroxicam–clonixin drug–drug cocrystal solvates with enhanced hydration stability
Li, Duanxiu; Li, Jiong; Deng, Zongwu; Zhang, Hailu; CrystEngComm 21 (2019) 4145–; doi:10.1039/C9CE00666D

data_7232922
_publ_section_title
;
 Piroxicam--clonixin drug--drug cocrystal solvates with enhanced hydration
 stability
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              4145
_journal_paper_doi               10.1039/C9CE00666D
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C15 H13 N3 O4 S, C13 H11 Cl N2 O2, C H Cl3'
_chemical_formula_sum            'C29 H25 Cl4 N5 O6 S'
_chemical_formula_weight         713.40
_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   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-04-30 deposited with the CCDC.    2019-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                68.131(7)
_cell_angle_beta                 82.312(6)
_cell_angle_gamma                81.865(6)
_cell_formula_units_Z            2
_cell_length_a                   7.2799(5)
_cell_length_b                   13.8946(11)
_cell_length_c                   16.4922(13)
_cell_measurement_reflns_used    2702
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.4510
_cell_measurement_theta_min      3.3410
_cell_volume                     1526.6(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.0845
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19767
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.838
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       needle
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         5977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0537P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1460
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3367
_reflns_number_total             5977
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00666d2.cif
_cod_data_source_block           T_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7232919--7232923.cif.'
_cod_database_code               7232922
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.854
_shelx_estimated_absorpt_t_max   0.975
_shelx_res_checksum              93291