Synthesis, Characterization, and Structural Studies of Multimetallic Ferrocenyl Carbene Complexes of Group VII Transition Metals
Daniela I. Bezuidenhout; Simon Lotz; Marilé Landman; David C. Liles; Inorganic Chemistry 50 (2011) 1521–1533; doi:10.1021/ic101784w

data_4324411
_publ_section_title
;
 Synthesis, Characterization, and Structural Studies of Multimetallic
 Ferrocenyl Carbene Complexes of Group VII Transition Metals
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1521
_journal_page_last               1533
_journal_paper_doi               10.1021/ic101784w
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C34 H18 Fe O20 Re4'
_chemical_formula_sum            'C34 H18 Fe O20 Re4'
_chemical_formula_weight         1547.13
_chemical_name_systematic
; 
 \m^2^-(1,1'-(bis(ethoxymethylidenyl)ferrocene)bis(nonacarbonyl-dirhenium)  
;
_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                98.175(1)
_cell_angle_beta                 91.337(1)
_cell_angle_gamma                90.100(1)
_cell_formula_units_Z            4
_cell_length_a                   15.5600(14)
_cell_length_b                   16.0269(14)
_cell_length_c                   16.5632(14)
_cell_measurement_reflns_used    6533
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.858
_cell_measurement_theta_min      2.485
_cell_volume                     4087.4(6)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
' ORTEP-3 for Windows (Farrugia, 1997), POV-Ray (Cason, 2004)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXTL and SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'SMART 1000 CCD'
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_method       '\f and \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  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22399
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.52
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    12.227
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    2.514
_exptl_crystal_description       blade
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.547
_refine_diff_density_min         -2.452
_refine_diff_density_rms         0.291
_refine_ls_extinction_coef       0.00078(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1064
_refine_ls_number_reflns         14796
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0545
_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^)+(0.0725P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1568
_reflns_number_gt                9401
_reflns_number_total             14796
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic101784w_si_001_2.cif
_cod_data_source_block           Complex_3b
_cod_database_code               4324411