Multi-Ferrocene-Containing Silanols as Redox-Active Anion Receptors
Bruña, Sonia; Garrido-Castro, Alberto F.; Perles, Josefina; Montero-Campillo, M. Merced; Mó, Otilia; Kaifer, Angel E.; Cuadrado, Isabel; Organometallics 35 (2016) 3507–; doi:10.1021/acs.organomet.6b00559

data_4088907
_publ_section_title
;
 Multi-Ferrocene-Containing Silanols as Redox-Active Anion Receptors
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              3507
_journal_paper_doi               10.1021/acs.organomet.6b00559
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C36 H56 Cl Fe2 N O2 Si'
_chemical_formula_weight         710.05
_chemical_name_common            9
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 100.0560(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.2645(4)
_cell_length_b                   17.2816(4)
_cell_length_c                   28.2241(8)
_cell_measurement_reflns_used    9239
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      23.9986
_cell_measurement_theta_min      2.4095
_cell_volume                     7811.3(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            59082
_diffrn_reflns_theta_full        25.41
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.809
_refine_diff_density_min         -0.309
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         7116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0732
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1409P)^2^+9.3905P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2093
_refine_ls_wR_factor_ref         0.2363
_reflns_number_gt                5232
_reflns_number_total             7116
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00559_si_002.cif
_cod_data_source_block           9
_cod_database_code               4088907
_shelx_res_checksum              48938
_shelx_hkl_checksum              60113