Synthesis and structure of thienyl Fischer carbene complexes of PtII for application in alkyne hydrosilylation
Lamprecht, Zandria; Malan, Frederick P.; Lotz, Simon; Bezuidenhout, Daniela I.; New Journal of Chemistry 45 (2021) 6220–6230; doi:10.1039/D1NJ00791B

data_7060482
_publ_section_title
;
 Synthesis and structure of thienyl Fischer carbene complexes of PtII for
 application in alkyne hydrosilylation
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6220
_journal_page_last               6230
_journal_paper_doi               10.1039/D1NJ00791B
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C18 H18 Cl2 N2 Pt S4'
_chemical_formula_weight         656.57
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-04 deposited with the CCDC.	2021-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.318(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1318(6)
_cell_length_b                   17.0266(7)
_cell_length_c                   12.4532(7)
_cell_measurement_reflns_used    6713
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7660
_cell_measurement_theta_min      1.9370
_cell_volume                     2213.5(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW System, HyPix'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2114
_diffrn_reflns_av_unetI/netI     0.1233
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            29159
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.951
_diffrn_source                   'Rotating anode X-ray tube'
_exptl_absorpt_coefficient_mu    6.965
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019) was used 
for absorption correction. Empirical absorption correction using 
spherical harmonics, implemented in SCALE3 ABSPACK scaling algoritm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.970
_exptl_crystal_description       blade
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.378
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.114
_refine_diff_density_max         2.874
_refine_diff_density_min         -1.824
_refine_diff_density_rms         0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0554
_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^)+(0.0445P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1327
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3197
_reflns_number_total             4528
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj00791b2.cif
_cod_data_source_block           ZL350DCMR
_cod_depositor_comments
'Adding full bibliography for 7060481--7060486.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7060482
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              88236
_shelx_hkl_checksum              36730