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_4088908
_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            'C58 H81 Fe4 N O7 Si2'
_chemical_formula_weight         1183.81
_chemical_name_common            10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90.835(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9710(5)
_cell_length_b                   27.1101(8)
_cell_length_c                   17.4211(6)
_cell_measurement_reflns_used    6716
_cell_measurement_temperature    200.(2)
_cell_measurement_theta_max      24.9086
_cell_measurement_theta_min      2.2100
_cell_volume                     5653.2(3)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            50304
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    1.100
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.399
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         10364
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0830P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1427
_reflns_number_gt                7126
_reflns_number_total             10364
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00559_si_002.cif
_cod_data_source_block           10
_cod_database_code               4088908
_shelx_res_checksum              7821
_shelx_hkl_checksum              80054