Synthesis, Characterization, and Dioxygen Reactivity of Tetracarboxylate-Bridged Diiron(II) Complexes with Coordinated Substrates
Sungho Yoon; Stephen J. Lippard; Inorganic Chemistry 42 (2003) 8606–8608; doi:10.1021/ic0350133

data_4312832
_publ_section_title
;
 Synthesis, Characterization, and Dioxygen Reactivity of
 Tetracarboxylate-Bridged Diiron(II) Complexes with Coordinated Substrates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8606
_journal_page_last               8608
_journal_paper_doi               10.1021/ic0350133
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C98 H86 Fe2 N2 O8'
_chemical_formula_weight         1531.39
_chemical_name_common            '[Fe2(O2CArTol)4(BA)2]'
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.968(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6583(18)
_cell_length_b                   19.801(3)
_cell_length_c                   27.365(4)
_cell_measurement_temperature    193(2)
_cell_volume                     7938.0(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0812
_diffrn_reflns_av_sigmaI/netI    0.1089
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            57047
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.426
_exptl_absorpt_correction_type   Sadabs
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1007
_refine_ls_number_reflns         18357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.903
_refine_ls_shift/su_mean         0.029
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0591P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1324
_reflns_number_gt                10305
_reflns_number_total             18357
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0350133si20031105_085558_1.cif
_cod_data_source_block           '[Fe2(O2CArTol)4(BA)2]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        7938.2(17)
_cod_database_code               4312832