Sulfamerazine tetrahydrofuran monosolvate
Hossain, G. M. Golzar; IUCrData 1 (2016) x160596–; doi:10.1107/S2414314616005964

data_1543127
_publ_section_title
;
 Sulfamerazine tetrahydrofuran monosolvate
;
_journal_coeditor_code           HB4037
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x160596
_journal_paper_doi               10.1107/S2414314616005964
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C11 H12 N4 O2 S, C4 H8 O'
_chemical_formula_moiety         'C11 H12 N4 O2 S, C4 H8 O'
_chemical_formula_sum            'C15 H20 N4 O3 S'
_chemical_formula_weight         336.41
_chemical_name_systematic
;
4-Amino-<i>N</i>-(4-methylpyrimidin-2-yl)benzenesulfonamide
tetrahydrofuran monosolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.6180(10)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   10.5765(2)
_cell_length_b                   11.8088(2)
_cell_length_c                   39.1512(7)
_cell_measurement_reflns_used    10636
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.91
_cell_volume                     4884.72(15)
_computing_cell_refinement
;
(Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Hooft, 1998; Nonius, 2004)
;
_computing_data_reduction
;
(Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1186
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            26393
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.976
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_T_max  0.9574
_exptl_absorpt_correction_T_min  0.9472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SORTAV; Blessing, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.576
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         10636
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1262
_refine_ls_R_factor_gt           0.0628
_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^)+(0.0684P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1691
_reflns_number_gt                6070
_reflns_number_total             10636
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4037sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        4884.71(15)
_cod_database_code               1543127
_cod_database_fobs_code          1543127
_shelx_estimated_absorpt_t_min   0.947
_shelx_estimated_absorpt_t_max   0.957
_shelx_hkl_checksum              83298
_shelx_res_checksum              8164