3,3'-Dimethyl-1,1'-methylenediimidazolium tetrabromidocobaltate(II)
Peppel, Tim; Spannenberg, Anke; IUCrData 3 (2018) x181212–; doi:10.1107/S2414314618012129

data_1549870
_publ_section_title
;
 3,3'-Dimethyl-1,1'-methylenediimidazolium tetrabromidocobaltate(II)
;
_journal_coeditor_code           IS4029
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x181212
_journal_paper_doi               10.1107/S2414314618012129
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          '(C9 H14 N4) [Co Br4]'
_chemical_formula_moiety         'C9 H14 N4 2+, Br4 Co 2-'
_chemical_formula_sum            'C9 H14 Br4 Co N4'
_chemical_formula_weight         556.81
_chemical_name_systematic
;
3,3'-Dimethyl-1,1'-methylenediimidazolium tetrabromidocobaltate(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   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 95.7271(19)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.7782(15)
_cell_length_b                   7.4076(7)
_cell_length_c                   28.567(3)
_cell_measurement_reflns_used    7863
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.72
_cell_measurement_theta_min      2.59
_cell_volume                     3322.2(6)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Putz & Brandenburg,
1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            21756
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.997
_diffrn_reflns_theta_min         1.433
_exptl_absorpt_coefficient_mu    10.644
_exptl_absorpt_correction_T_max  0.52
_exptl_absorpt_correction_T_min  0.34
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.227
_exptl_crystal_description       needle
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.378
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         4017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0239
_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^)+(0.0174P)^2^+5.0295P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0457
_refine_ls_wR_factor_ref         0.0481
_reflns_number_gt                3421
_reflns_number_total             4017
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is4029sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3322.2(5)
_cod_database_code               1549870
_shelx_hkl_checksum              47240
_shelx_res_checksum              60821
_cod_database_fobs_code 1549870