2-Thiocytosinium chloride
Prugovečki, Biserka; Matković-Čalogović, Dubravka; Sanković, Krešimir; Acta Crystallographica Section E 61 (2005) o2706–o2708; doi:10.1107/S1600536805023445

data_2206361
_publ_section_title
;
 2-Thiocytosinium chloride
;
_journal_coeditor_code           BT6701
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2706
_journal_page_last               o2708
_journal_paper_doi               10.1107/S1600536805023445
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C4 H6 N3 S +, Cl -'
_chemical_formula_moiety         'C4 H6 N3 S +, Cl -'
_chemical_formula_sum            'C4 H6 Cl N3 S'
_chemical_formula_weight         163.63
_chemical_name_common            'thiocytosinium chloride'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.704(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.969(2)
_cell_length_b                   13.8855(18)
_cell_length_c                   10.2272(17)
_cell_measurement_reflns_used    52
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      17.3
_cell_measurement_theta_min      10.4
_cell_volume                     1399.4(4)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1995)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1995)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and PLATON'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Philips PW1100 updated by Stoe'
_diffrn_measurement_method       \w--2\q
_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  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7868
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        13.5
_diffrn_standards_interval_time  90
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  0.7723
_exptl_absorpt_correction_T_min  0.7335
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       prism
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.54
_refine_diff_density_max         0.792
_refine_diff_density_min         -1.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         4084
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0465P)^2^+0.5775P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                2985
_reflns_number_total             4084
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6701.cif
_cod_data_source_block           I
_cod_original_cell_volume        1399.5(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2206361
_cod_database_fobs_code          2206361