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_7060483
_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            'C14 H16 Cl2 N0 O2 Pt S2'
_chemical_formula_weight         546.38
_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
;
2021-02-04 deposited with the CCDC.	2021-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.328(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5072(5)
_cell_length_b                   9.7623(3)
_cell_length_c                   16.4968(6)
_cell_measurement_reflns_used    11417
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.886
_cell_measurement_theta_min      2.445
_cell_volume                     1748.75(12)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(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  0.0890
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25945
_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         26.369
_diffrn_reflns_theta_min         2.463
_diffrn_source                   'Rotating anode X-ray tube'
_exptl_absorpt_coefficient_mu    8.567
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58180
_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    2.075
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.108
_refine_diff_density_max         2.615
_refine_diff_density_min         -1.212
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3568
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0352P)^2^+17.6364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1105
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3250
_reflns_number_total             3568
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj00791b2.cif
_cod_data_source_block           ZL376Xtal
_cod_depositor_comments
'Adding full bibliography for 7060481--7060486.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7060483
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              87919
_shelx_hkl_checksum              89773