Nuclearity expansion in Pd clusters triggered by the migration of a phenyl group in cyclooligosilanes.
Shimamoto, Kento; Sunada, Yusuke; Chemical communications (Cambridge, England) 57 (2021) 7649–7652; doi:10.1039/d1cc02682h

data_7128592
_publ_section_title
;
 Nuclearity expansion in Pd clusters triggered by the migration of a
 phenyl group in cyclooligosilanes.
;
_journal_issue                   62
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7649
_journal_page_last               7652
_journal_paper_doi               10.1039/d1cc02682h
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C85 H95 N5 O Pd5 Si5'
_chemical_formula_sum            'C85 H95 N5 O Pd5 Si5'
_chemical_formula_weight         1875.15
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-04-20 deposited with the CCDC.	2021-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                84.5850(15)
_cell_angle_beta                 80.4830(15)
_cell_angle_gamma                79.7720(18)
_cell_formula_units_Z            2
_cell_length_a                   13.6595(3)
_cell_length_b                   16.1139(3)
_cell_length_c                   20.7160(3)
_cell_measurement_reflns_used    27380
_cell_measurement_temperature    296
_cell_measurement_theta_max      31.37
_cell_measurement_theta_min      1.98
_cell_volume                     4415.59(15)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 28.626
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.832
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            42111
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.832
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.251
_diffrn_reflns_theta_min         2.316
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1896.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.55
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     912
_refine_ls_number_reflns         23931
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0505P)^2^+5.0421P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0979
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19738
_reflns_number_total             23931
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d1cc02682h2.cif
_cod_data_source_block           Pd5(SiPh2)3(SiPh3)(SiPh)(CNtBu)5
_cod_depositor_comments
'Adding full bibliography for 7128591--7128594.cif.'
_cod_database_code               7128592
_shelx_res_checksum              36633
_shelx_hkl_checksum              92191