Salt forms of sulfadiazine with alkali metal and organic cations
Campbell, Gemma; Fisher, Rebecca; Kennedy, Alan R.; King, Nathan L. C.; Spiteri, Rebecca; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S205322961800414X

data_2021060
_publ_section_title
;
 Salt forms of sulfadiazine with alkali metal and organic cations
;
_journal_coeditor_code           UK3153
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322961800414X
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac
'(C10 H11 N4 O2 S) [Na (C16 H10 N2 O7 S2) (H2 O)4], 1.5H2 O'
_chemical_formula_moiety
'C10 H11 N4 O2 S +, Na C16 H18 N2 Na O11 S2 -, 1.5(H2 O)'
_chemical_formula_sum            'C26 H32 N6 Na O14.5 S3'
_chemical_formula_weight         779.74
_chemical_name_systematic
;4-[(Pyrimidin-2-yl)sulfamoyl]anilinium
tetraaqua[7-oxo-8-(phenylhydrazinylidene)naphthalene-1,3-disulfonato]sodium(I)
sesquihydrate
;
_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   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 107.6090(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.76880(10)
_cell_length_b                   16.90400(10)
_cell_length_c                   15.74110(10)
_cell_measurement_reflns_used    35404
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.2600
_cell_measurement_theta_min      3.6170
_cell_volume                     3238.42(4)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXT (Sheldrick, 2015a)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            59125
_diffrn_reflns_theta_full        68.245
_diffrn_reflns_theta_max         68.245
_diffrn_reflns_theta_min         3.632
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.946
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2017)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_description       block
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.395
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         5913
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0280
_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^)+(0.0364P)^2^+2.3470P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0745
_reflns_number_gt                5686
_reflns_number_total             5913
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            uk3153sup1.cif
_cod_data_source_block           IV
_cod_original_formula_sum        'C26 H32 N6 Na O14.50 S3'
_cod_database_code               2021060
_shelx_hkl_checksum              34252
_shelx_res_checksum              37224
_cod_database_fobs_code 2021060