Supramolecular synthesis and thermochemical investigations of pharmaceutical inorganic isoniazid salts
de Melo, Cristiane C.; de Sousa Carvalho, Paulo; Diniz, Luan F.; D'Vries, Richard F.; Ayala, Alejandro P.; Ellena, Javier; CrystEngComm 18 (2016) 6378–; doi:10.1039/C6CE00969G

data_7225827
_publ_section_title
;
 Supramolecular synthesis and thermochemical investigations of
 pharmaceutical inorganic isoniazid salts
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              6378
_journal_paper_doi               10.1039/C6CE00969G
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C6 H9 N3 O1, O4 S'
_chemical_formula_sum            'C6 H9 N3 O5 S'
_chemical_formula_weight         235.22
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2016-04-14T04:36:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-04-19 deposited with the CCDC.
2016-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.2460(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3259(2)
_cell_length_b                   6.3982(2)
_cell_length_c                   19.5779(7)
_cell_measurement_reflns_used    2174
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      25.242
_cell_measurement_theta_min      2.902
_cell_measurement_wavelength     0.71073
_cell_volume                     908.18(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      290(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_UB_11      0.047335
_diffrn_orient_matrix_UB_12      -0.059123
_diffrn_orient_matrix_UB_13      -0.041373
_diffrn_orient_matrix_UB_21      -0.128099
_diffrn_orient_matrix_UB_22      0
_diffrn_orient_matrix_UB_23      -0.025812
_diffrn_orient_matrix_UB_31      0.019343
_diffrn_orient_matrix_UB_32      0.14468
_diffrn_orient_matrix_UB_33      -0.016907
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.101
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            1859
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_reduction_process
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.399
_diffrn_reflns_theta_min         3.138
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.365
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.72
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Plate shaped'
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1859
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0463
_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^)+(0.0735P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1291
_reflns_Friedel_coverage         0
_reflns_number_gt                1424
_reflns_number_total             1859
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00969g2.cif
_cod_data_source_block           INH_sulfate
_cod_depositor_comments
'Adding full bibliography for 7225824--7225827.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7225827