Dichlorido[bis(2-ethyl-5-methyl-1<i>H</i>-imidazol-4-yl-κ<i>N</i>^3^)methane]cobalt(II) monohydrate
Qian, Xiao-Min; Luo, Yang-Hui; Li, Jin-Feng; Mao, Shu-Lin; Gao, Ge; Acta Crystallographica Section E 67 (2011) m575–; doi:10.1107/S1600536811011032

data_2230113
_publ_section_title
;
 Dichlorido[bis(2-ethyl-5-methyl-1<i>H</i>-imidazol-4-yl-\k<i>N</i>^3^)methane]cobalt(II)
 monohydrate
;
_journal_coeditor_code           PV2382
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m575
_journal_paper_doi               10.1107/S1600536811011032
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co Cl2 (C13 H20 N4)], H2 O'
_chemical_formula_moiety         'C13 H20 Cl2 Co N4, H2 O'
_chemical_formula_sum            'C13 H22 Cl2 Co N4 O'
_chemical_formula_weight         380.18
_chemical_name_common
;
Bis(2-ethyl-5-methyl-1<i>H</i>-imidazole)-4,4'-methanediyl Co(II)chloride
monohydrate
;
_chemical_name_systematic
;
Dichlorido[bis(2-ethyl-5-methyl-1<i>H</i>-imidazol-4-yl-
\k<i>N</i>^3^)methane]cobalt(II) monohydrate
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.0450(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.3927(7)
_cell_length_b                   12.1388(14)
_cell_length_c                   8.5860(9)
_cell_measurement_reflns_used    1482
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.39
_cell_volume                     868.11(15)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            4313
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.299
_exptl_absorpt_correction_T_max  0.7631
_exptl_absorpt_correction_T_min  0.6245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            Violet
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             394
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0528P)^2^+0.6331P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1143
_reflns_number_gt                1174
_reflns_number_total             1607
_reflns_threshold_expression     'I > 2.0\s(I)'
_cod_data_source_file            pv2382.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2230113
_cod_database_fobs_code          2230113