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_4088906
_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            'C38 H59 Fe2 N O5 Si'
_chemical_formula_weight         749.65
_chemical_name_common            8
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 94.8360(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7117(3)
_cell_length_b                   22.4190(8)
_cell_length_c                   19.4104(7)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      22.8313
_cell_measurement_theta_min      2.2936
_cell_volume                     4211.1(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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  0.0443
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            71173
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.357
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         7645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0671
_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^)+(0.1396P)^2^+2.3670P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1898
_refine_ls_wR_factor_ref         0.2184
_reflns_number_gt                5526
_reflns_number_total             7645
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00559_si_002.cif
_cod_data_source_block           8
_cod_database_code               4088906
_shelx_res_checksum              96076
_shelx_hkl_checksum              79049