An acetonitrile-solvated cocrystal of piroxicam and succinic acid with co-existing zwitterionic and non-ionized piroxicam molecules
Liu, Xiaojiao; Michalchuk, Adam A. L.; Pulham, Colin R.; Boldyreva, Elena V.; Acta Crystallographica Section C 75 (2019) 29–37; doi:10.1107/S2053229618016911

data_2021404
_publ_section_title
;
 An acetonitrile-solvated cocrystal of piroxicam and succinic acid with
 co-existing zwitterionic and non-ionized piroxicam molecules
;
_journal_coeditor_code           KU3231
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              29
_journal_page_last               37
_journal_paper_doi               10.1107/S2053229618016911
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '4C15 H13 N3 O4 S, C4 H6 O4, 2C2 H3 N'
_chemical_formula_moiety         '4(C15 H13 N3 O4 S), C4 H6 O4, 2(C2 H3 N)'
_chemical_formula_sum            'C68 H64 N14 O20 S4'
_chemical_formula_weight         1525.57
_chemical_name_common
;
Piroxicam--succinic acid--acetonitrile (4/1/2)
;
_chemical_name_systematic
;
4-Hydroxy-2-methyl-N-(pyridin-2-yl)-2H-1,2-benzothiazine-3-\
carboxamide 1,1-dioxide--succinic acid--acetonitrile (4/1/2)
;
_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
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                83.030(3)
_cell_angle_beta                 75.313(3)
_cell_angle_gamma                83.972(3)
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_cell_length_a                   9.1561(3)
_cell_length_b                   12.7660(5)
_cell_length_c                   15.1022(5)
_cell_measurement_reflns_used    11463
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      29.3170
_cell_measurement_theta_min      4.0350
_cell_volume                     1689.87(11)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2018)
;
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CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_reduction
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CrysAlis PRO (Rigaku OD, 2018)
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OLEX2 (Dolomanov <i>et al.</i>, 2009)
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OLEX2 (Dolomanov <i>et al.</i>, 2009)
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SHELXL2014 (Sheldrick, 2015b)
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_computing_structure_solution
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SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Agilent SuperNova Dual Source diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_min         2.915
_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       block
_exptl_crystal_F_000             794
_exptl_crystal_size_max          0.439
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.092
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.421
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         8512
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0488P)^2^+0.6069P] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1107
_reflns_number_gt                6505
_reflns_number_total             8512
_reflns_threshold_expression     'I > 2\s(I)'
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'Adding full bibliography for 2021404--2021405.cif.'
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