(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_4323600
_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 S2'
_chemical_formula_weight         1291.09
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.9220(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.6692(2)
_cell_length_b                   14.30690(10)
_cell_length_c                   22.6502(3)
_cell_measurement_temperature    183(2)
_cell_volume                     6327.43(12)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            39546
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.588
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_F_000             2696
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.024
_refine_ls_goodness_of_fit_obs   1.079
_refine_ls_matrix_type           full
_refine_ls_number_parameters     814
_refine_ls_number_reflns         15142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_restrained_S_obs      1.079
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_obs          0.0443
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0403P)^2^+4.2265P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1228
_refine_ls_wR_factor_obs         0.0984
_reflns_number_observed          11516
_reflns_number_total             15149
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970397g_3.cif
_cod_data_source_block           isothiocyanato
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0403P)^2^+4.2265P] 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^)+(0.0403P)^2^+4.2265P] 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        6327.43(11)
_cod_database_code               4323600