3,3'-Dimethyl-1,1'-methylenediimidazolium tetrachlorocobaltate(II)
Zeller, A.; Herdtweck, E.; Strassner, T.; Acta Crystallographica Section C 61 (2005) m46–m47; doi:10.1107/S0108270104030471

data_2014629
_publ_section_title
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 3,3'-Dimethyl-1,1'-methylenediimidazolium tetrachlorocobaltate(II)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m46
_journal_page_last               m47
_journal_paper_doi               10.1107/S0108270104030471
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '(C9 H14 N4) [Co Cl4]'
_chemical_formula_moiety         'C9 H14 N4 , Cl4 Co'
_chemical_formula_sum            'C9 H14 Cl4 Co N4'
_chemical_formula_weight         378.97
_chemical_name_systematic
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3,3'-Dimethyl-1,1'-methylenediimidazolium 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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 94.0770(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.28850(10)
_cell_length_b                   7.19950(10)
_cell_length_c                   28.2539(3)
_cell_measurement_reflns_used    3026
_cell_measurement_temperature    173.0(10)
_cell_measurement_theta_max      25.22
_cell_measurement_theta_min      1.45
_cell_volume                     3102.02(6)
_computing_cell_refinement       'DENZO (Nonius, 2001)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 2001)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1998)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w rotation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'NONIUS FR591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_av_sigmaI/netI    0.021
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            32195
_diffrn_reflns_theta_full        25.22
_diffrn_reflns_theta_max         25.22
_diffrn_reflns_theta_min         1.45
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.783
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO; Nonius, 2001)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(Fo^2^)+(0.029P)^2^+4.883P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0667
_reflns_number_gt                2509
_reflns_number_total             2784
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1598.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2014629
_cod_database_fobs_code          2014629