Silyl‒Silylene Interplay in Cationic PSiP Pincer Complexes of Platinum
DeMott, Jessica C.; Gu, Weixing; McCulloch, Billy J.; Herbert, David E.; Goshert, Mitchell D.; Walensky, Justin R.; Zhou, Jia; Ozerov, Oleg V.; Organometallics 34 (2015) 3930–; doi:10.1021/acs.organomet.5b00596

data_4086180
_publ_section_title
;
 Silyl--Silylene Interplay in Cationic PSiP Pincer Complexes of Platinum
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              3930
_journal_paper_doi               10.1021/acs.organomet.5b00596
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C33 H47 P2 Pt Si, C H B11 Cl11'
_chemical_formula_sum            'C34 H48 B11 Cl11 P2 Pt Si'
_chemical_formula_weight         1250.70
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                93.8590(10)
_cell_angle_beta                 93.1630(10)
_cell_angle_gamma                95.3430(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8067(10)
_cell_length_b                   16.4732(19)
_cell_length_c                   18.252(2)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      2.24
_cell_volume                     2625.4(5)
_computing_cell_refinement       'Bruker SAINT (Bruker AXS, 2008)'
_computing_data_collection       'Bruker APEX2 (Bruker AXS, 2008)'
_computing_data_reduction
'Bruker SAINT, SADABS and XPREP (Bruker AXS, 2008)'
_computing_molecular_graphics    'shelXle (Huebschle et al, 2011)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32958
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.510
_diffrn_reflns_theta_min         2.241
_exptl_absorpt_coefficient_mu    3.343
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.146
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         13379
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0446P)^2^+3.9226P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0935
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11682
_reflns_number_total             13379
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00596_si_003.cif
_cod_data_source_block           7b
_cod_depositor_comments
;Adding full bibliography for 4086177--4086181.cif.

The following automatic conversions were performed:

'_atom_sites_solution_secondary' value 'diffmap' was changed to
'difmap'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4086180
_shelxl_version_number           2013-4
_shelx_res_checksum              14100
_shelx_hkl_checksum              59832
_shelx_fab_checksum              60840