A neutral vicinal silylene/phosphane supported unprecedented six-membered C2PSiAu2 ring and a silver(I) complex
Nazish, Mohd; Bai, Han; Legendre, Christina M.; Herbst-Irmer, Regine; Zhao, Lili; Stalke, Dietmar; Roesky, Herbert W.; Chemical Communications  (2022) –; doi:10.1039/D2CC04163D

data_7130890
_publ_section_title
;
 A neutral vicinal silylene/phosphane supported unprecedented six-membered
 C2PSiAu2 ring and a silver(I) complex
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC04163D
_journal_year                    2022
_chemical_formula_moiety         'C33 H37 Au2 Cl2 N2 P Si,0.385(C H2 Cl2)'
_chemical_formula_sum            'C33.39 H37.77 Au2 Cl2.77 N2 P Si'
_chemical_formula_weight         1018.21
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-12-01 deposited with the CCDC.	2022-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.34(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.108(2)
_cell_length_b                   19.980(3)
_cell_length_c                   19.558(3)
_cell_measurement_reflns_used    9268
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.743
_cell_measurement_theta_min      2.296
_cell_volume                     3511.9(11)
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_collection       'APEX2 v2012.2'
_computing_data_reduction        'SAINT V8.40A'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
'SHELXT(G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1188
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            137050
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.199
_diffrn_reflns_theta_min         1.467
_diffrn_source                   'INCOATEC Microsource'
_exptl_absorpt_coefficient_mu    8.661
_exptl_absorpt_correction_T_max  0.429401
_exptl_absorpt_correction_T_min  0.178317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_description       block
_exptl_crystal_F_000             1945
_exptl_transmission_factor_max   0.429401
_exptl_transmission_factor_min   0.178317
_refine_diff_density_max         3.039
_refine_diff_density_min         -2.134
_refine_diff_density_rms         0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         8070
_refine_ls_number_restraints     776
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0649P)^2^+32.4992P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1533
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6681
_reflns_number_total             8070
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc04163d2.cif
_cod_data_source_block           twin5d3_1-12
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7130890
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              35446
_shelx_hkl_checksum              87831