Bis(2-aminoethylaminium-κ<i>N</i>^2^)bis(dimethylglyoximato-κ^2^<i>N,N</i>')cobalt(III) dichloro(dimethylglyoximato-κ^2^<i>N,N</i>')(dimethylglyoxime-κ^2^<i>N,N</i>')cobaltate(III) dichloride 0.75-hydrate
Shen, Xu-Jie; Xiao, Li-Ping; Xu, Ru-Ren; Acta Crystallographica Section E 61 (2005) m1185–m1187; doi:10.1107/S1600536805015552

data_2205858
_publ_section_title
;Bis(2-aminoethylaminium-\k<i>N</i>^2^)bis(dimethylglyoximato-\k^2^<i>N,N</i>')cobalt(III)
 dichloro(dimethylglyoximato-\k^2^<i>N,N</i>')(dimethylglyoxime-\k^2^<i>N,N</i>')cobaltate(III)
 dichloride 0.75-hydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1185
_journal_page_last               m1187
_journal_paper_doi               10.1107/S1600536805015552
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
;
[Co (C4 H7 N2 O2)2 (C2 H9 N2)2]
[Co (C4 H6 N2 O2) Cl2 (C4 H8 N2 O2)] Cl2, 0.75H2 O
;
_chemical_formula_moiety
'C12 H32 Co N8 O4 3+, C8 H14 Cl2 Co N4 O4 -, 2Cl -, 0.75H2 O'
_chemical_formula_sum            'C20 H47.5 Cl4 Co2 N12 O8.75'
_chemical_formula_weight         855.86
_chemical_name_systematic
;
Bis(2-aminoethylaminium-\kN^2^)bis(dimethylglyoximato-\k^2^N,N')cobalt(III)
dichloro(dimethylglyoximato-\k^2^N,N')(dimethylglyoxime-\k^2^N,N')cobalt(III)
dichloride 0.75-hydrate
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/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                 104.847(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.531(2)
_cell_length_b                   25.500(2)
_cell_length_c                   7.8777(7)
_cell_measurement_reflns_used    4776
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      1.60
_cell_volume                     3792.4(6)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2002)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       '\f and \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  0.0672
_diffrn_reflns_av_sigmaI/netI    0.0904
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13650
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.214
_exptl_absorpt_correction_T_max  0.771
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1774
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.430
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4774
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      2.438
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0575P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1437
_reflns_number_gt                2557
_reflns_number_total             4774
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh6003.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/m'
_cod_original_formula_sum        'C20 H47.50 Cl4 Co2 N12 O8.75'
_cod_database_code               2205858