Bis(acetato-κ<i>O</i>)diaquabis(1-methylimidazole-κ<i>N</i>^3^)cobalt(II)
Blazěna Papánková; Svoboda, Ingrid; Fuess, Hartmut; Acta Crystallographica Section E 62 (2006) m1916–m1918; doi:10.1107/S1600536806028029

data_2209775
_publ_section_title
;
 Bis(acetato-\k<i>O</i>)diaquabis(1-methylimidazole-\k<i>N</i>^3^)cobalt(II)
;
_journal_coeditor_code           BT2149
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1916
_journal_page_last               m1918
_journal_paper_doi               10.1107/S1600536806028029
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co (C2 H3 O2)2 (C4 H6 N2)2 (H2 O)2]'
_chemical_formula_moiety         'C12 H22 Co N4 O6'
_chemical_formula_sum            'C12 H22 Co N4 O6'
_chemical_formula_weight         377.27
_chemical_name_systematic
;
Bis(acetato-\kO)diaquabis(1-methylimidazole-\kN^3^)cobalt(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.301(7)
_cell_angle_beta                 77.956(9)
_cell_angle_gamma                72.629(9)
_cell_formula_units_Z            1
_cell_length_a                   5.5832(7)
_cell_length_b                   8.7122(7)
_cell_length_c                   8.9572(8)
_cell_measurement_reflns_used    2575
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.136
_cell_measurement_theta_min      3.075
_cell_volume                     399.50(7)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2004)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2003)
;
_computing_data_reduction
;
CrysAlis RED
;
_computing_molecular_graphics
'PLATON (Spek, 2003) and ORTEP-3 (Farrugia, 1997, 2005)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur single-crystal X-ray Diffractometer
with Sapphire CCD detector
;
_diffrn_measurement_method
;
\w
;
_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  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2608
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.10
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_T_max  0.8328
_exptl_absorpt_correction_T_min  0.5859
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2004)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             197
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.769
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1581
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0568P)^2^+0.1552P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                1530
_reflns_number_total             1581
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2149.cif
_cod_data_source_block           I
_cod_database_code               2209775
_cod_database_fobs_code          2209775