Coinage metal complexes of NHC-stabilized silyliumylidene ions.
Frisch, Philipp; Inoue, Shigeyoshi; Chemical communications (Cambridge, England) 54 (2018) 13658–13661; doi:10.1039/c8cc07754a

data_7122480
_publ_section_title
;
 Coinage metal complexes of NHC-stabilized silyliumylidene ions.
;
_journal_issue                   97
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13658
_journal_page_last               13661
_journal_paper_doi               10.1039/c8cc07754a
_journal_volume                  54
_journal_year                    2018
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C38 H49 Ag Cl N4 Si, C F3 O3 S, 2(C2 H3 N)'
_chemical_formula_sum            'C43 H55 Ag Cl F3 N6 O3 S Si'
_chemical_formula_weight         964.40
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive,Light-sensitive
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2018-09-27 deposited with the CCDC.
2018-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.378(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.241(2)
_cell_length_b                   24.601(2)
_cell_length_c                   17.0773(13)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.0908
_cell_measurement_theta_min      2.2093
_cell_volume                     9673.8(13)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    Mercury
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL-201n (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            141925
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             4000
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetonitrile, Diethylether'
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.161
_platon_squeeze_details
;
The unit cell contains 12 disordered molecules of acetonitrile which were
treated as a diffuse contribution to the overall scattering without specific
atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         1.012
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         9197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0483P)^2^+33.9538P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                7530
_reflns_number_total             9197
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c8cc07754a2.cif
_cod_data_source_block           compound_3a
_cod_depositor_comments
'Adding full bibliography for 7122476--7122480.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7122480
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              56765
_shelx_fab_checksum              10445