Formation of Unexpected Silicon- and Disiloxane-Bridged Multiferrocenyl Derivatives Bearing Si-O-CH=CH2 and Si-(CH2)2C(CH3)3 Substituents via Cleavage of Tetrahydrofuran and Trapping of its Ring Fragments
Bruña, Sonia; Gonzalez Vadillo, Ana Maria; Ferrández, Marta; Perles, Josefina; Montero-Campillo, M. Merced; Otilia, Mó; CUADRADO, ISABEL; Dalton Trans.  (2017) –; doi:10.1039/C7DT02286G

data_7043762
_publ_section_title
;
 Formation of Unexpected Silicon- and Disiloxane-Bridged Multiferrocenyl
 Derivatives Bearing Si-O-CH=CH2 and Si-(CH2)2C(CH3)3 Substituents via
 Cleavage of Tetrahydrofuran and Trapping of its Ring Fragments
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02286G
_journal_year                    2017
_chemical_formula_sum            'C52 H48 Fe5 O2 Si2'
_chemical_formula_weight         1040.33
_chemical_name_common            F3C56Cl
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_update_record
;
2017-06-16 deposited with the CCDC.
2017-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                92.680(5)
_cell_angle_beta                 90.194(5)
_cell_angle_gamma                90.255(5)
_cell_formula_units_Z            2
_cell_length_a                   11.0387(15)
_cell_length_b                   11.4508(14)
_cell_length_c                   17.549(2)
_cell_measurement_reflns_used    5648
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      23.6718
_cell_measurement_theta_min      2.5702
_cell_volume                     2215.8(5)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0692
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25839
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    1.694
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.864
_refine_diff_density_min         -1.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0985P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1714
_reflns_number_gt                5464
_reflns_number_total             7946
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt02286g2.cif
_cod_data_source_block           C9_00678
_cod_database_code               7043762