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_7121707
_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         'C23 H21 B2 F8 N O2 Pd3'
_chemical_formula_sum            'C23 H21 B2 F8 N O2 Pd3'
_chemical_formula_weight         836.23
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_update_record
;
2018-04-02 deposited with the CCDC.
2018-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                110.912(3)
_cell_angle_beta                 92.099(2)
_cell_angle_gamma                98.047(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1815(3)
_cell_length_b                   10.9310(3)
_cell_length_c                   11.5703(3)
_cell_measurement_reflns_used    8222
_cell_measurement_temperature    93
_cell_measurement_theta_max      30.97
_cell_measurement_theta_min      2.01
_cell_volume                     1185.81(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, ????)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 28.626
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7797
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.022
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.341
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             804.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         3.50
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     380
_refine_ls_number_reflns         4062
_refine_ls_number_restraints     106
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0501P)^2^+5.8610P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3771
_reflns_number_total             4062
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c8cc02880j2.cif
_cod_data_source_block           xcalibur
_cod_depositor_comments
'Adding full bibliography for 7121707--7121710.cif.'
_cod_database_code               7121707
_shelx_res_checksum              40467