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_4312833
_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            'C100.5 H91 Cl Fe2 N2 O10'
_chemical_formula_weight         1633.90
_chemical_name_common            '[Fe2(O2CArTol)4(BAp-OME)2]0.5(CH2Cl2)'
_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-97
_cell_angle_alpha                70.78(3)
_cell_angle_beta                 89.83(3)
_cell_angle_gamma                76.08(3)
_cell_formula_units_Z            2
_cell_length_a                   14.353(9)
_cell_length_b                   16.211(9)
_cell_length_c                   19.993(12)
_cell_measurement_reflns_used    931
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.80
_cell_measurement_theta_min      2.72
_cell_volume                     4249(5)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.883
_diffrn_measured_fraction_theta_max 0.883
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26166
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_type   Sadabs
_exptl_crystal_colour            light
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1714
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.184
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1064
_refine_ls_number_reflns         18658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          1.462
_refine_ls_shift/su_mean         0.040
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0896P)^2^+2.8401P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.1790
_reflns_number_gt                12991
_reflns_number_total             18658
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0350133si20031105_085558_2.cif
_cod_data_source_block           '[Fe2(O2CArTol)4(BAp-OME)2]0.5(CH2Cl2)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        4249(4)
_cod_original_formula_sum        'C100.50 H91 Cl Fe2 N2 O10'
_cod_database_code               4312833