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_4086181
_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         'C50 H74 B22 Cl22 O P4 Pt2 Si2, 5(C6 H4 F2)'
_chemical_formula_sum            'C80 H94 B22 Cl22 F10 O P4 Pt2 Si2'
_chemical_formula_weight         2849.51
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 111.822(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   16.580(3)
_cell_length_c                   25.060(4)
_cell_measurement_reflns_used    9943
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_cell_measurement_theta_max      22.69
_cell_measurement_theta_min      2.41
_cell_volume                     11395(4)
_computing_cell_refinement       'Apex2 v2013.2-0 (Bruker AXS, 2008)'
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_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.1286
_diffrn_reflns_av_unetI/netI     0.0716
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       21
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_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            129301
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.557
_diffrn_reflns_theta_min         1.435
_exptl_absorpt_coefficient_mu    3.105
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1 (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_description       sheet
_exptl_crystal_F_000             5600
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.023
_refine_diff_density_max         1.514
_refine_diff_density_min         -1.482
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         13082
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0540
_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^)+(0.0446P)^2^+115.4077P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1350
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8527
_reflns_number_total             13082
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00596_si_003.cif
_cod_data_source_block           10
_cod_depositor_comments
'Adding full bibliography for 4086177--4086181.cif.'
_cod_original_cell_volume        11396(4)
_cod_database_code               4086181
_shelx_estimated_absorpt_t_min   0.597
_shelx_estimated_absorpt_t_max   0.932
_computing_refinement_gui        'shelXle rev 647 (Hubschle et al, 2011)'
_shelxl_version_number           2013-4
_shelx_res_checksum              19399
_shelx_hkl_checksum              96049