(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_4323599
_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
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_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            'C62 H68 Cl2 Fe2 N12 O9'
_chemical_formula_weight         1307.88
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                79.6880(10)
_cell_angle_beta                 78.6110(10)
_cell_angle_gamma                83.4530(10)
_cell_formula_units_Z            2
_cell_length_a                   12.1645(2)
_cell_length_b                   14.9196(3)
_cell_length_c                   18.0690(3)
_cell_measurement_temperature    188(2)
_cell_volume                     3152.30(10)
_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
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19447
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    0.610
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_F_000             1364
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.047
_refine_ls_goodness_of_fit_obs   1.113
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         13484
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_restrained_S_obs      1.113
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_obs          0.0392
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0512P)^2^+1.1341P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1114
_refine_ls_wR_factor_obs         0.0999
_reflns_number_observed          10677
_reflns_number_total             13487
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970397g_2.cif
_cod_data_source_block           azido
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0512P)^2^+1.1341P] 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^)+(0.0512P)^2^+1.1341P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4323599