Supramolecular interactions in salts/cocrystals involving pyrimidine derivatives of sulfonate/carboxylic acid.
Mohana, Marimuthu; Thomas Muthiah, Packianathan; McMillen, Colin D.; Butcher, Ray J.; Acta crystallographica. Section C, Structural chemistry 79 (2023) 61–67; doi:10.1107/S2053229623000177

data_2312679
_publ_section_title
;
 Supramolecular interactions in salts/cocrystals involving pyrimidine
 derivatives of sulfonate/carboxylic acid.
;
_journal_coeditor_code           CU3183
_journal_issue                   'Pt 2'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              61
_journal_page_last               67
_journal_paper_doi               10.1107/S2053229623000177
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac
'C4 H5 F N3 O +, C6 H6 N O3 S -, C6 H7 N O3 S, C4 H4 F N3 O'
_chemical_formula_moiety
'C4 H5 F N3 O +, C6 H6 N O3 S -, C6 H7 N O3 S, C4 H4 F N3 O'
_chemical_formula_sum            'C20 H22 F2 N8 O8 S2'
_chemical_formula_weight         604.57
_chemical_name_systematic
'5-Fluorocytosinium sulfanilate--5-fluorocytosine--4-azaniumylbenzene-1-sulfonate (1/1/1)'
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 103.688(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4147(17)
_cell_length_b                   5.7191(7)
_cell_length_c                   27.232(3)
_cell_measurement_reflns_used    4633
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.6
_cell_measurement_theta_min      2.3
_cell_volume                     2332.5(5)
_computing_cell_refinement
;
CrystalClear (Rigaku/MSC, 2008)
;
_computing_data_collection
;
CrystalClear (Rigaku/MSC, 2008)
;
_computing_data_reduction
;
CrystalClear (Rigaku/MSC, 2008)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020), Mercury (Macrae <i>et al.</i>, 2020) and
POVRay
(Cason, 2004)
;
_computing_publication_material
;
PLATON (Spek, 2020) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Rigaku AFC8 Mercury CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            17219
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         26.643
_diffrn_reflns_theta_min         2.283
_diffrn_source                   'fine-focused sealed tube'
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku/MSC, 2008)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.533
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         4632
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0664P)^2^+1.1379P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1392
_reflns_number_gt                3760
_reflns_number_total             4632
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cu3183sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2332.6(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312679
_shelx_estimated_absorpt_t_min   0.890
_shelx_estimated_absorpt_t_max   0.969
_shelx_hkl_checksum              72801
_shelx_res_checksum              58469
_cod_database_fobs_code 2312679