An Oxo-Centered Trinuclear Cobalt(II)–Diiron(III) Acetate–Aqua Complex
Sato, T.; Ambe, F.; Acta Crystallographica Section C 52 (1996) 3005–3007; doi:10.1107/S0108270196008682

data_2005827
_publ_section_title
;
 An Oxo-Centered Trinuclear Cobalt(II)--Diiron(III) Acetate--Aqua
 Complex
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3005
_journal_page_last               3007
_journal_paper_doi               10.1107/S0108270196008682
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Co Fe2 O (C2 H3 O2)6 (H2 O)3] , 2H2 O'
_chemical_formula_structural     (Fe~3~O(CH~3~CO~2~)~6~(H~2~O)~3~).2H~2~O
_chemical_formula_sum            'C12 H28 Co Fe2 O18'
_chemical_formula_weight         630.97
_chemical_name_systematic
;
triaquahexakis(\m~2~-acetato)\m~3~-oxocobalt(II)diiron(III) diaquo solvate
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 123.27(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   27.031(1)
_cell_length_b                   13.838(1)
_cell_length_c                   15.286(1)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295
_cell_measurement_theta_max      18
_cell_measurement_theta_min      9
_cell_volume                     4780.6(7)
_computing_cell_refinement       'SET4 CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1992)'
_computing_data_reduction        'DATA MolEN (Fair, 1990)'
_computing_molecular_graphics    'DRAW MolEN'
_computing_publication_material  'OMEGA MolEN'
_computing_structure_refinement  'LSFM MolEN'
_computing_structure_solution    'SIR88 (Burla et al., 1988)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11822
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        3.3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.96
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  .958
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.75
_exptl_crystal_description       prism
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.11
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.20
_refine_ls_hydrogen_treatment    'H atoms not included'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    27
_refine_ls_number_parameters     288
_refine_ls_number_reflns         3003
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .061
_refine_ls_shift/esd_max         .03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .085
_reflns_number_observed          3003
_reflns_number_total             5471
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ta1083.cif
_cod_data_source_block           COFECH3
_cod_depositor_comments
;
 Replacing symmetry operator '1/2-z,1/2-y,-z' with symmetry operator
 '1/2-x,1/2-y,-z' since the latter belongs to the declared space group
 (Hall symbol '-C 2yc') and the former one does not.

 Antanas Vaitkus,
 2017-02-07

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)]' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/[\s^2^(F)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4780.6(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2005827