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_7043766
_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            'C28 H34 Fe2 Si'
_chemical_formula_weight         510.34
_chemical_name_common            C5
_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                96.7790(10)
_cell_angle_beta                 108.237(2)
_cell_angle_gamma                111.3130(10)
_cell_formula_units_Z            4
_cell_length_a                   12.7847(4)
_cell_length_b                   15.1066(4)
_cell_length_c                   15.2614(5)
_cell_measurement_reflns_used    150
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      26.1706
_cell_measurement_theta_min      3.2553
_cell_volume                     2516.90(14)
_computing_cell_refinement       'APEX2 v2010.9-1 (Bruker AXS)'
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            72161
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    1.213
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.475
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         9131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0908P)^2^+1.1624P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1401
_reflns_number_gt                7176
_reflns_number_total             9131
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt02286g2.cif
_cod_data_source_block           C5_00807
_cod_original_cell_volume        2516.90(13)
_cod_database_code               7043766