Supramolecular architectures in cytosinium 6-chloronicotinate monohydrate and 5-bromo-6-methylisocytosinium hydrogen sulfate
Swinton Darious, Robert; Jasmine, Nithianantham Jeeva; Karthikeyan, Ammasai; Thomas Muthiah, Packianathan; Perdih, Franc; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618002462

data_2021022
_publ_section_title
;
 Supramolecular architectures in cytosinium 6-chloronicotinate monohydrate
 and 5-bromo-6-methylisocytosinium hydrogen sulfate
;
_journal_coeditor_code           OV3108
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618002462
_journal_volume                  74
_journal_year                    2018
_chemical_formula_moiety         'C5 H7 Br N3 O, H O4 S'
_chemical_formula_sum            'C5 H8 Br N3 O5 S'
_chemical_formula_weight         302.11
_chemical_name_common
;
2-amino-5-bromo-4-hydroxy-6-methylpyrimidinium hydrogensulfate
;
_chemical_name_systematic
;
2-amino-5-bromo-4-oxy-6-methylpyrimidinium hydrogensulfate
;
_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                 96.026(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1671(4)
_cell_length_b                   4.87860(10)
_cell_length_c                   12.0863(3)
_cell_measurement_reflns_used    2315
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.5700
_cell_measurement_theta_min      3.6270
_cell_volume                     948.01(4)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2013)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2013)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2013)'
_computing_molecular_graphics
;
PLATON (Spek, 2009), Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELX-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELX-2014/7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4933
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
Agilent SuperNova Dual Source diffractometer with an Atlas detector
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3324
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.060
_diffrn_reflns_theta_min         5.503
_exptl_absorpt_coefficient_mu    8.128
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.117
_exptl_crystal_description       prism
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.773
_refine_diff_density_min         -1.381
_refine_ls_extinction_coef       0.0044(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick, 2015)'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0783P)^2^+1.5150P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                1710
_reflns_number_total             1781
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ov3108sup1.cif
_cod_data_source_block           II
_cod_database_code               2021022
_cod_database_fobs_code          2021022
_shelx_estimated_absorpt_t_min   0.139
_shelx_estimated_absorpt_t_max   0.293
_shelx_res_checksum              4454