Crystal structure of bis(2-methyl-1<i>H</i>-imidazol-3-ium) tetrachloridocobaltate(II)
Diop, Mouhamadou Birame; Diop, Libasse; Maris, Thierry; Acta Crystallographica Section E 71 (2015) 1064–1066; doi:10.1107/S2056989015014127

data_2241038
_publ_section_title
;
 Crystal structure of bis(2-methyl-1<i>H</i>-imidazol-3-ium)
 tetrachloridocobaltate(II)
;
_journal_coeditor_code           WM5189
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1064
_journal_page_last               1066
_journal_paper_doi               10.1107/S2056989015014127
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '(C4 H7 N2)2 [Co Cl4]'
_chemical_formula_moiety         '2(C4 H7 N2 +), Cl4 Co 2-'
_chemical_formula_sum            'C8 H14 Cl4 Co N4'
_chemical_formula_weight         366.96
_chemical_name_systematic
;
Bis(2-methyl-1<i>H</i>-imidazol-3-ium)
tetrachloridocobaltate(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 111.184(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.847(3)
_cell_length_b                   7.9029(8)
_cell_length_c                   15.0938(14)
_cell_measurement_reflns_used    9758
_cell_measurement_temperature    100
_cell_measurement_theta_max      60.959
_cell_measurement_theta_min      5.107
_cell_volume                     2986.0(5)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009) and Mercury (Macrae <i>et
al.</i>,
2008)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009) and <i>publCIF</i>
(Westrip,
2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27212
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.928
_diffrn_reflns_theta_min         3.072
_exptl_absorpt_coefficient_mu    10.448
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.3924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_description       Block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.536
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         3435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0316P)^2^+16.8591P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                3037
_reflns_number_total             3435
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5189sup1.cf
_cod_data_source_block           I
_cod_database_code               2241038
_shelx_estimated_absorpt_t_min   0.197
_shelx_estimated_absorpt_t_max   0.573
_cod_database_fobs_code 2241038