(μ-Oxo)bis(μ-carboxylato)bis(2,2'-bipyridyl)bis(X)diiron(III) Complexes, X = NCS-, NCSe-, and N3-: Synthetic Models of Pseudohalide Derivatives of Carboxylate-Bridged Diiron Proteins
Tadashi J. Mizoguchi; Stephen J. Lippard; Inorganic Chemistry 36 (1997) 4526–4533; doi:10.1021/ic970397g

data_4323598
_publ_section_title
;
 (\m-Oxo)bis(\m-carboxylato)bis(2,2'-bipyridyl)bis(X)diiron(III)
 Complexes, X = NCS-, NCSe-, and N3-: Synthetic Models of Pseudohalide
 Derivatives of Carboxylate-Bridged Diiron Proteins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4526
_journal_page_last               4533
_journal_paper_doi               10.1021/ic970397g
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C66 H66 Fe2 N8 O9 Se2'
_chemical_formula_weight         1384.89
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 97.8370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.6834(3)
_cell_length_b                   14.4315(2)
_cell_length_c                   19.7013(4)
_cell_measurement_temperature    188(2)
_cell_volume                     6389.09(18)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19224
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.656
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_F_000             2840
_refine_diff_density_max         0.691
_refine_diff_density_min         -1.577
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.020
_refine_ls_goodness_of_fit_obs   1.094
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         7453
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_restrained_S_obs      1.094
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_obs          0.0559
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0645P)^2^+20.7763P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1484
_refine_ls_wR_factor_obs         0.1321
_reflns_number_observed          5223
_reflns_number_total             7453
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970397g_1.cif
_cod_data_source_block           isoselenocyanato
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0645P)^2^+20.7763P] where P=(Fo^2^+2Fc^2^)/3'
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^(Fo^2^)+(0.0645P)^2^+20.7763P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6389.1(2)
_cod_database_code               4323598