Tris(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')cobalt(III) tris(oxalato-κ^2^<i>O</i>^1^,<i>O</i>^2^)ferrate(III) monohydrate
Chygorin, Eduard N.; Petrusenko, Svitlana R.; Kokozay, Volodymyr N.; Omelchenko, Irina V.; Shishkin, Oleg V.; Acta Crystallographica Section E 68 (2012) m233–m234; doi:10.1107/S1600536812003224

data_2233730
_publ_section_title
;
 Tris(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')cobalt(III)
 tris(oxalato-\k^2^<i>O</i>^1^,<i>O</i>^2^)ferrate(III) monohydrate
;
_journal_coeditor_code           BR2188
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m233
_journal_page_last               m234
_journal_paper_doi               10.1107/S1600536812003224
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co (C10 H8 N2)3] [Fe (C2 O4)3], H2 O'
_chemical_formula_moiety         'C30 H24 Co N6 3+, C6 Fe O12 3-, H2 O'
_chemical_formula_sum            'C36 H26 Co Fe N6 O13'
_chemical_formula_weight         865.42
_chemical_name_systematic
;
Tris(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')cobalt(III)
tris(oxalato-\k^2^<i>O</i>^1^,<i>O</i>^2^)ferrate((III) monohydrate
;
_space_group_IT_number           177
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6 2'
_symmetry_space_group_name_H-M   'P 6 2 2'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
<i>CrysAlis RED</i> (Oxford Diffraction, 2007)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   13.056(2)
_cell_length_b                   13.056(3)
_cell_length_c                   12.480(3)
_cell_measurement_reflns_used    1555
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.9715
_cell_measurement_theta_min      3.0980
_cell_volume                     1842.3(7)
_computing_cell_refinement
;
<i>CrysAlis RED</i> (Oxford Diffraction, 2009)
;
_computing_data_collection
;
<i>CrysAlis CCD</i> (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
<i>CrysAlis RED</i> (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur/Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17786
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.920
_exptl_absorpt_correction_T_max  0.8375
_exptl_absorpt_correction_T_min  0.6084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             882
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.830
_refine_ls_abs_structure_details 'Flack (1983), 699 Friedel pairs'
_refine_ls_abs_structure_Flack   0.57(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    40
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0625
_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^)+(0.0909P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1546
_reflns_number_gt                1393
_reflns_number_total             1807
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2188.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C36 H26 Co Fe N6 O13 '
_cod_database_code               2233730
_cod_database_fobs_code          2233730