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_7708437
_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_absolute_configuration ad
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C52 H56 Fe N4 P2, C4 H10 O'
_chemical_formula_sum            'C56 H66 Fe N4 O P2'
_chemical_formula_weight         928.92
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 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                101.033(19)
_cell_angle_beta                 101.83(3)
_cell_angle_gamma                91.21(2)
_cell_formula_units_Z            1
_cell_length_a                   9.866(5)
_cell_length_b                   10.771(5)
_cell_length_c                   12.093(6)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.3757
_cell_measurement_theta_min      2.3374
_cell_volume                     1232.1(11)
_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 0.999
_diffrn_measured_fraction_theta_max 0.996
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22312
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.276
_exptl_crystal_size_min          0.092
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.56(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         8496
_refine_ls_number_restraints     982
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0429P)^2^+0.2974P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                7103
_reflns_number_total             8496
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d1dt03016g2.cif
_cod_data_source_block           compound_3a
_cod_database_code               7708437
_shelx_res_checksum              97600