Influence of anion substitution on hydrogen-bonding patterns of salt compounds: cytosinium hydrogen sulfate and cytosinium perchlorate
Bensegueni, Med Abdellatif; Cherouana, Aouatef; Bendjeddou, Lamia; Lecomte, Claude; Dahaoui, Slimane; Acta Crystallographica Section C 65 (2009) o607–o611; doi:10.1107/S0108270109043765

data_2017419
_publ_section_title
;
 Influence of anion substitution on hydrogen-bonding patterns of salt
 compounds: cytosinium hydrogen sulfate and cytosinium perchlorate
;
_journal_coeditor_code           BD3008
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o607
_journal_page_last               o611
_journal_paper_doi               10.1107/S0108270109043765
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C4 H6 N3 O + , H S O4 -'
_chemical_formula_moiety         'C4 H6 N3 O + , H O4 S -'
_chemical_formula_structural     'C4 H7 N3 O5 S1'
_chemical_formula_sum            'C4 H7 N3 O5 S'
_chemical_formula_weight         209.19
_chemical_name_common            'Cytosinium hydrogen sulfate'
_chemical_name_systematic        'Cytosinium hydrogen sulfate'
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 111.79(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.676(2)
_cell_length_b                   7.435(2)
_cell_length_c                   7.574(2)
_cell_measurement_reflns_used    5769
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.58
_cell_measurement_theta_min      3.12
_cell_volume                     767.4(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
PLATON (Spek, 2009) and Mercury (Version 1.4; Macrae <i>et al.</i>,
2006)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5769
_diffrn_reflns_theta_full        32.58
_diffrn_reflns_theta_max         32.58
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.419
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.390
_refine_ls_abs_structure_details 'Flack (1983), with 1410 Friedel pairs'
_refine_ls_abs_structure_Flack   0.59(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         2422
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0545P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                2024
_reflns_number_total             2422
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bd3008.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C4 H7 N3 O5 S1'
_cod_database_code               2017419
_cod_database_fobs_code          2017419