Iron(III) Chemistry with Ferrocene-1,1'-dicarboxylic Acid (fdcH2): An Fe7 Cluster with an Oxidized fdc-Ligand
Antonio Masello; Yiannis Sanakis; Athanassios K. Boudalis; Khalil A. Abboud; George Christou; Inorganic Chemistry 50 (2011) 5646–5654; doi:10.1021/ic200348s

data_4325401
_publ_section_title
;
 Iron(III) Chemistry with Ferrocene-1,1'-dicarboxylic Acid (fdcH2): An Fe7
 Cluster with an Oxidized fdc-Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5646
_journal_page_last               5654
_journal_paper_doi               10.1021/ic200348s
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C76 H63 Cl4 Fe14 O31'
_chemical_formula_weight         2395.96
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2008-05-01 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.349(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.4240(12)
_cell_length_b                   24.6645(15)
_cell_length_c                   24.1746(15)
_cell_measurement_reflns_used    82
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     10364.9(11)
_computing_cell_refinement
'Bruker SMART v5.624 & SAINT 6.36a (Bruker 1998)'
_computing_data_collection       'Bruker SMART v5.624 (Bruker 1998)'
_computing_data_reduction        'Bruker SHELXTL v6.14 (Bruker 2000)'
_computing_molecular_graphics    'Bruker SHELXTL v6.14'
_computing_publication_material  'Bruker SHELXTL v6.14'
_computing_structure_refinement  'Bruker SHELXTL v6.14'
_computing_structure_solution    'Bruker SHELXTL v6.14'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'SMART CCD area detector'
_diffrn_measurement_method       '\w 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  0.0675
_diffrn_reflns_av_sigmaI/netI    0.2919
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            70131
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.075
_exptl_absorpt_correction_T_max  0.8552
_exptl_absorpt_correction_T_min  0.6558
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL  v6.12 (Bruker 1998)'
_exptl_crystal_colour            needle
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_meas      0
_exptl_crystal_description       blue
_exptl_crystal_F_000             5276
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.377
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.702
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1119
_refine_ls_number_reflns         23599
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.731
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0245P)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                8375
_reflns_number_total             23599
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic200348s_si_001.cif
_cod_data_source_block           mas05
_cod_database_code               4325401