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_7232921
_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, C4 H8 O2'
_chemical_formula_sum            'C32 H32 Cl N5 O8 S'
_chemical_formula_weight         682.13
_chemical_name_common            CNX-PXC-EA
_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                105.468(3)
_cell_angle_beta                 98.006(3)
_cell_angle_gamma                103.645(3)
_cell_formula_units_Z            2
_cell_length_a                   7.1077(7)
_cell_length_b                   14.4856(13)
_cell_length_c                   16.6126(15)
_cell_measurement_reflns_used    9744
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.58
_cell_volume                     1564.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            58082
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.563
_diffrn_reflns_theta_min         2.291
_exptl_absorpt_coefficient_mu    0.250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS,(Sheldrick 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.6796
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0638P)^2^+1.0202P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1339
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5564
_reflns_number_total             7200
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00666d2.cif
_cod_data_source_block           T_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7232919--7232923.cif.'
_cod_database_code               7232921
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.864
_shelx_estimated_absorpt_t_max   0.975
_shelx_res_checksum              78116