Structures and reactivity of doubly-bridged dicyclopentadienyl dinuclear iron complexes
Zhu, Bo-Lin; Hao, Xiao-Ting; Shi, Wei; Inorganica Chimica Acta 414 (2014) 21–26; doi:10.1016/j.ica.2014.01.027

data_1513892
_publ_section_title
;
 Structures and reactivity of doubly-bridged dicyclopentadienyl dinuclear
 iron complexes
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              21
_journal_page_last               26
_journal_paper_doi               10.1016/j.ica.2014.01.027
_journal_volume                  414
_journal_year                    2014
_chemical_formula_sum            'C19 H18 Fe2 I2 O4 Si'
_chemical_formula_weight         703.92
_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
_audit_update_record
;
2012-04-18 # Formatted by publCIF
;
_cell_angle_alpha                90.565(6)
_cell_angle_beta                 104.378(7)
_cell_angle_gamma                112.942(6)
_cell_formula_units_Z            2
_cell_length_a                   8.693(3)
_cell_length_b                   9.234(3)
_cell_length_c                   16.569(6)
_cell_measurement_reflns_used    957
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      2.56
_cell_volume                     1177.9(7)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0829
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6812
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    3.924
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.666754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.295
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0522
_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^)+(0.0406P)^2^+0.4742P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1115
_reflns_number_gt                2826
_reflns_number_total             4768
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            030814Dnew.CIF
_cod_data_source_block           030814d
_cod_original_cell_volume        1178.0(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1513892