Application of Ferrocene-Bridged N-Heterocyclic Carbene Stabilised Bis-Phosphinidenes in Sn(II) Complexation
Baierl, Ramona; Kostenko, Arseni; Hanusch, Franziska; Inoue, Shigeyoshi; Dalton Transactions  (2021) –; doi:10.1039/D1DT03016G

data_7708439
_publ_section_title
;
 Application of Ferrocene-Bridged N-Heterocyclic Carbene Stabilised
 Bis-Phosphinidenes in Sn(II) Complexation
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03016G
_journal_year                    2021
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C56 H64 Fe I N4 P2 Sn, C4 H8 O, I'
_chemical_formula_sum            'C60 H72 Fe I2 N4 O P2 Sn'
_chemical_formula_weight         1355.52
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2021-08-26 deposited with the CCDC.	2021-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.984(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8207(4)
_cell_length_b                   13.9298(4)
_cell_length_c                   34.6173(10)
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    100
_cell_measurement_theta_max      66.8923
_cell_measurement_theta_min      3.4212
_cell_volume                     6648.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-201n (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CMOS plate'
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Photon CMOS'
_diffrn_measurement_method       'phi- and omega-rotation'
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            111370
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        66.89
_diffrn_reflns_theta_max         66.89
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    12.767
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.099
_platon_squeeze_details
;
The unit cell contains 2 disordered molecules of THF, which were treated as a
diffuse contribution to the overall scattering without specific atom positions
by SQUEEZE/PLATON.
;
_refine_diff_density_max         1.781
_refine_diff_density_min         -1.741
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         11802
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0695P)^2^+16.8690P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1251
_reflns_number_gt                9757
_reflns_number_total             11802
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d1dt03016g2.cif
_cod_data_source_block           compound_5c
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7708439
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              11707
_shelx_fab_checksum              32341