Reactivity of Pt(0) bromosilylene complexes towards ethylene
Hädinger, Pauline; Hinz, Alexander; Dalton Transactions 52 (2023) 2214–2218; doi:10.1039/D3DT00170A

data_7712360
_publ_section_title
;
 Reactivity of Pt(0) bromosilylene complexes towards ethylene
;
_journal_issue                   8
_journal_name_full               'Dalton Transactions'
_journal_page_first              2214
_journal_page_last               2218
_journal_paper_doi               10.1039/D3DT00170A
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C84 H130 Br N P2 Pt Si, 2 (C6 H14)'
_chemical_formula_sum            'C96 H158 Br N P2 Pt Si'
_chemical_formula_weight         1691.25
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-12-02 deposited with the CCDC.	2023-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                86.724(4)
_cell_angle_beta                 85.053(4)
_cell_angle_gamma                87.610(4)
_cell_formula_units_Z            2
_cell_length_a                   12.8841(8)
_cell_length_b                   14.2936(6)
_cell_length_c                   25.1199(12)
_cell_measurement_reflns_used    70418
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      64.50
_cell_measurement_theta_min      2.70
_cell_volume                     4598.2(4)
_computing_cell_refinement
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.175.0 (STOE, 2021)
;
_computing_data_reduction
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.0, Darmstadt 2021
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 EIGER4M
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      ' 1440 frames, detector distance = 80 mm'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            59317
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         59.999
_diffrn_reflns_theta_min         2.696
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           3.57
_diffrn_source_power             0.250
_diffrn_source_voltage           70
_exptl_absorpt_coefficient_mu    2.875
_exptl_absorpt_correction_T_max  0.3898
_exptl_absorpt_correction_T_min  0.3567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(\m~2~-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_description       block
_exptl_crystal_F_000             1796
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.905
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1224
_refine_ls_number_reflns         20031
_refine_ls_number_restraints     1362
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0507P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0767
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17167
_reflns_number_total             20031
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00170a2.cif
_cod_data_source_block           PH160-2
_cod_database_code               7712360
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.803
_shelx_estimated_absorpt_t_max   0.919
_shelx_res_checksum              59583
_shelx_hkl_checksum              97266