Synthesis, Molecular Structure, Properties, and Electronic Structures of [Cp*(dppe)FeC≡C-TTFMe3][PF6]n(n= 0, 1): Electronic Coupling between the Inorganic and Organic Electrophores
Miyazaki, Akira; Ogyu, Yoshiyuki; Justaud, Frédéric; Ouahab, Lahcène; Cauchy, Thomas; Halet, Jean-François; Lapinte, Claude; Organometallics 29 (2010) 4628–; doi:10.1021/om100763x

data_4067001
_publ_section_title
;
 Synthesis, Molecular Structure, Properties, and Electronic Structures of
 [Cp*(dppe)FeC\\tb C-TTFMe3][PF6]n(n= 0, 1): Electronic Coupling between
 the Inorganic and Organic Electrophores
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4628
_journal_paper_doi               10.1021/om100763x
_journal_volume                  29
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C47 H48 Fe P2 S4'
_chemical_formula_sum            'C47 H48 Fe P2 S4'
_chemical_formula_weight         858.88
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2010-02-23T11:38:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 92.5100(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.7427(3)
_cell_length_b                   26.8761(5)
_cell_length_c                   20.0397(4)
_cell_measurement_reflns_used    7569
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.54
_cell_measurement_wavelength     0.71073
_cell_volume                     8470.7(3)
_computing_cell_refinement       'Bruker SMART (Bruker, 2002)'
_computing_data_collection       'Bruker SAINT (Bruker, 2002)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2002)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by SAINT Bruker-AXS'
_diffrn_orient_matrix_UB_11      0.611834E-1
_diffrn_orient_matrix_UB_12      0.84186E-2
_diffrn_orient_matrix_UB_13      0.96478E-2
_diffrn_orient_matrix_UB_21      -0.2466E-3
_diffrn_orient_matrix_UB_22      -0.202431E-1
_diffrn_orient_matrix_UB_23      0.418604E-1
_diffrn_orient_matrix_UB_31      0.172996E-1
_diffrn_orient_matrix_UB_32      -0.300627E-1
_diffrn_orient_matrix_UB_33      -0.254855E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            67343
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.5
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     989
_refine_ls_number_reflns         19393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0322P)^2^+7.3311P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0938
_reflns_number_gt                16026
_reflns_number_total             19393
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100763x_si_001.cif
_cod_data_source_block           import
_cod_database_code               4067001