Bis(1-methylcytosinium) tetrachlorocobaltate(II), (C~5~H~8~N~3~O)~2~[CoCl~4~]
Hillgeris, Edda Claudia; Lippert, Bernhard; Acta Crystallographica Section C 50 (1994) 670–671; doi:10.1107/S0108270193013046

data_2009667
_publ_section_title
;
 Bis(1-methylcytosinium) tetrachlorocobaltate(II),
 (C~5~H~8~N~3~O)~2~[CoCl~4~]
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              670
_journal_page_last               671
_journal_paper_doi               10.1107/S0108270193013046
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         '(C5 H8 N3 O)~2~ [Co Cl4]'
_chemical_formula_structural     '(C5 H8 N3 O)~2~ [Co Cl4]'
_chemical_formula_sum            'C10 H16 Cl4 Co N6 O2'
_chemical_formula_weight         453.02
_chemical_name_systematic
;
Di(1-methylcytosinium) Tetrachlorocobaltate (II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 109.38(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.561(3)
_cell_length_b                   8.075(2)
_cell_length_c                   17.855(3)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.4
_cell_measurement_theta_min      9.6
_cell_volume                     1708.4(7)
_computing_cell_refinement       'P3/PC Diffractometer Program'
_computing_data_collection
'P3/PC Diffractometer Program (Siemens, 1989)'
_computing_data_reduction        'XDISK SHELXTL-Plus (Sheldrick, 1987)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nicolet 4-circle diffractometer'
_diffrn_measurement_method       'Profile-fitted \w scans'
_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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1565
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.647
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_description       prism
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.057
_refine_ls_goodness_of_fit_obs   1.099
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1511
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_restrained_S_obs      1.099
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_obs          0.0277
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^) + (0.0300P)^2^ +0.6490P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0631
_refine_ls_wR_factor_obs         0.0577
_reflns_number_observed          1202
_reflns_number_total             1511
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1122.cif
_cod_data_source_block           cocyt
_cod_original_cell_volume        1708.1(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C10 H16 Cl4 Co1 N6 O2'
_cod_database_code               2009667