Redox-Active Organometallics: Magnetic and Electronic Couplings through Carbon-Silicon Hybrid Molecular Connectors
Paul Hamon; Frederic Justaud; Olivier Cador; Philippe Hapiot; Stéphane Rigaut; Loïc Toupet; Lahcène Ouahab; Harald Stueger; Jean-René Hamon; Claude Lapinte; Journal of the American Chemical Society 130 (2008) 17372–17383; doi:10.1021/ja804608z

data_4108864
_publ_section_title
;
 Redox-Active Organometallics: Magnetic and Electronic Couplings through
 Carbon-Silicon Hybrid Molecular Connectors
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17372
_journal_page_last               17383
_journal_paper_doi               10.1021/ja804608z
_journal_volume                  130
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C84 H102 Fe2 P4 Si4, 2/3(C7 H8)'
_chemical_formula_sum            'C88.66667 H107.33333 Fe2 P4 Si4'
_chemical_formula_weight         1521.02
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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             2008-09-28T18:36:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   44.817(3)
_cell_length_b                   44.817(3)
_cell_length_c                   25.2047(16)
_cell_measurement_reflns_used    6067
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.41
_cell_measurement_wavelength     0.71073
_cell_volume                     50625(6)
_computing_cell_refinement       'Bruker SMART, 2006'
_computing_data_collection       'Bruker SMART, 2006'
_computing_data_reduction        'Bruker SMART, 2006'
_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      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_av_unetI/netI     0.0874
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            89442
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_description       parallelipipedic
_exptl_crystal_F_000             19376
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.23
_platon_squeeze_details
;
;
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1353
_refine_ls_number_reflns         23083
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.089
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0398P)^2^+141.2477P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1422
_reflns_number_gt                17464
_reflns_number_total             23083
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja804608z_si_003.cif
_cod_data_source_block           filtered
_cod_depositor_comments
;

2021-04-11
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_moiety     '3(C84 H102 Fe2 P4 Si4), 2(C7 H8)'
_cod_original_formula_sum        'C266 H322 Fe6 P12 Si12'
_cod_original_formula_units_Z    8
_cod_original_formula_weight     4563.06
_cod_database_code               4108864