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_7128591
_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         'C88 H112 N8 Pd7 Si4'
_chemical_formula_sum            'C88 H112 N8 Pd7 Si4'
_chemical_formula_weight         2139.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90.0000
_cell_angle_beta                 111.647(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   23.5338(9)
_cell_length_b                   17.3277(6)
_cell_length_c                   26.3271(9)
_cell_measurement_reflns_used    23135
_cell_measurement_temperature    113
_cell_measurement_theta_max      31.23
_cell_measurement_theta_min      1.87
_cell_volume                     9978.7(7)
_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      113
_diffrn_detector_area_resol_mean 28.626
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.896
_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  0.1038
_diffrn_reflns_av_unetI/netI     0.1638
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            90976
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.156
_diffrn_reflns_theta_min         1.874
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.324
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.916
_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            black
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             4296.00
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.47
_refine_diff_density_min         -1.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     952
_refine_ls_number_reflns         28869
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1753
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0552P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1451
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13479
_reflns_number_total             28869
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d1cc02682h2.cif
_cod_data_source_block           Pd7(CNtBu)8(SiPh2)2(SiPh)(SiPh3)
_cod_depositor_comments
'Adding full bibliography for 7128591--7128594.cif.'
_cod_database_code               7128591
_shelx_res_checksum              10358
_shelx_hkl_checksum              31570
_shelx_fab_checksum              94800