Combinations of Tautomeric Forms and Neutral-Cationic Forms in the Cocrystals of Sulfamethazine with Carboxylic Acids.
Singh, Munendra Pal; Baruah, Jubaraj B.; ACS omega 4 (2019) 11609–11620; doi:10.1021/acsomega.9b01437

data_4516970
_publ_section_title
;
 Combinations of Tautomeric Forms and Neutral-Cationic Forms in the
 Cocrystals of Sulfamethazine with Carboxylic Acids.
;
_journal_issue                   7
_journal_name_full               'ACS omega'
_journal_page_first              11609
_journal_page_last               11620
_journal_paper_doi               10.1021/acsomega.9b01437
_journal_volume                  4
_journal_year                    2019
_chemical_formula_sum            'C21 H26 N4 O6 S'
_chemical_formula_weight         462.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 99.115(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.4476(16)
_cell_length_b                   18.841(2)
_cell_length_c                   18.531(2)
_cell_measurement_reflns_used    8333
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.10
_cell_measurement_theta_min      2.16
_cell_volume                     4635.8(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1151
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            163173
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.047
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_min         1.551
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         8187
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      2.768
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1004P)^2^+2.1601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1904
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5435
_reflns_number_total             8187
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao9b01437_si_002.cif
_cod_data_source_block           (SMamidine)(SMimidine).2(PA).2H2O
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4516970
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              67168
_shelx_hkl_checksum              83005