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_7060485
_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            'C9 H9 N O S2'
_chemical_formula_weight         211.29
_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                 97.085(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.501(2)
_cell_length_b                   5.8805(4)
_cell_length_c                   11.7976(8)
_cell_measurement_reflns_used    9331
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.38
_cell_measurement_theta_min      3.24
_cell_volume                     1893.3(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-III CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1301
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            55462
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.107
_diffrn_reflns_theta_min         3.239
_exptl_absorpt_coefficient_mu    4.746
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1734 before and 0.0620 after correction.
The Ratio of minimum to maximum transmission is 0.7972.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       plate
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.091
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3734
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0605P)^2^+0.8582P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1117
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2943
_reflns_number_total             3734
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj00791b2.cif
_cod_data_source_block           cu_ZL352HexF4_0ma_a
_cod_depositor_comments
'Adding full bibliography for 7060481--7060486.cif.'
_cod_original_cell_volume        1893.4(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7060485
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              12250
_shelx_hkl_checksum              50359