Bimodal coordination of fused arenes to a Pd<sub>3</sub> cluster site.
Sugawa, Tsuyoshi; Yamamoto, Koji; Murahashi, Tetsuro; Chemical communications (Cambridge, England) 54 (2018) 5875–5878; doi:10.1039/c8cc02880j

data_7121710
_publ_section_title
;
 Bimodal coordination of fused arenes to a Pd<sub>3</sub> cluster site.
;
_journal_issue                   46
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5875
_journal_page_last               5878
_journal_paper_doi               10.1039/c8cc02880j
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety
;
C39 H33 N3 Pd3, 2(B F4), 0.5(C H3 N O2)
;
_chemical_formula_sum            'C39.5 H34.5 B2 F8 N3.5 O Pd3'
_chemical_formula_weight         1067.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2018-04-02 deposited with the CCDC.
2018-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.778(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   18.3607(14)
_cell_length_b                   14.2059(10)
_cell_length_c                   15.0826(6)
_cell_measurement_reflns_used    4208
_cell_measurement_temperature    123
_cell_measurement_theta_max      26.51
_cell_measurement_theta_min      1.82
_cell_volume                     3836.6(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, ????)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.2.2'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2014/1 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 29.257
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1326
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32117
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.830
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.469
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2096.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.66
_refine_diff_density_min         -1.30
_refine_ls_extinction_method     none
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_refine_ls_number_parameters     496
_refine_ls_number_reflns         6742
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.1461
_refine_ls_R_factor_gt           0.0971
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1145P)^2^+14.8833P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2230
_refine_ls_wR_factor_ref         0.2562
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4135
_reflns_number_total             6742
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c8cc02880j2.cif
_cod_data_source_block           xcalibur_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7121707--7121710.cif.'
_cod_database_code               7121710
_shelxl_version_number           2014-1
_shelx_res_checksum              67587
_platon_squeeze_void_probe_radius 1.20
_shelx_fab_checksum              3496