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_2017420
_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 + , Cl O4 -'
_chemical_formula_moiety         'C4 H6 N3 O + , Cl O4 -'
_chemical_formula_structural     'C4 H6 Cl N3 O5'
_chemical_formula_sum            'C4 H6 Cl N3 O5'
_chemical_formula_weight         211.57
_chemical_name_common            'cytosinium perchlorate'
_chemical_name_systematic        'cytosinium perchlorate'
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.194(2)
_cell_length_b                   4.9400(10)
_cell_length_c                   8.9010(10)
_cell_measurement_reflns_used    11946
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.98
_cell_measurement_theta_min      3.29
_cell_volume                     756.0(2)
_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  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      100(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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0131
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11932
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.260
_refine_ls_abs_structure_details 'Flack (1983), with 1166 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2198
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0190
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0409P)^2^+0.0318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0539
_refine_ls_wR_factor_ref         0.0551
_reflns_number_gt                2146
_reflns_number_total             2198
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bd3008.cif
_cod_data_source_block           II
_cod_original_cell_volume        756.1(2)
_cod_database_code               2017420
_cod_database_fobs_code          2017420