Trapping of two mononuclear silyl platinum(ii)/palladium(ii) complexes and a unique dinuclear bis(μ2-disilene)(silyl)nickel(ii) complex
Song, Hao; Zhang, Sen-Yu; Gu, Peng-Fei; Wu, Hua-Yu; Wang, Zi-Kun; Wang, Shi; Wang, Zheng; Gu, Yu-Yang; Li, Yong-Hua; New Journal of Chemistry 44 (2020) 20351–20357; doi:10.1039/D0NJ04079G

data_7060255
_publ_section_title
;
 Trapping of two mononuclear silyl platinum(ii)/palladium(ii) complexes
 and a unique dinuclear bis(\m2-disilene)(silyl)nickel(ii) complex
;
_journal_issue                   46
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20351
_journal_page_last               20357
_journal_paper_doi               10.1039/D0NJ04079G
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C40 H50 P2 Pd Si2'
_chemical_formula_sum            'C40 H50 P2 Pd Si2'
_chemical_formula_weight         755.34
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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-97
_audit_update_record
;
2019-12-17 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                94.02(3)
_cell_angle_beta                 113.95(3)
_cell_angle_gamma                95.58(3)
_cell_formula_units_Z            2
_cell_length_a                   11.747(2)
_cell_length_b                   13.118(3)
_cell_length_c                   13.202(3)
_cell_measurement_reflns_used    8261
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.63
_cell_volume                     1836.9(8)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15912
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  0.758
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SMART'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.524
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         8261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+2.4426P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.0990
_reflns_number_gt                7624
_reflns_number_total             8261
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0nj04079g2.cif
_cod_data_source_block           p1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        1836.9(7)
_cod_database_code               7060255