Electrochemical hydrogen formation catalysed by a Pd<sub>8</sub> string.
Tanase, Tomoaki; Nakamae, Kanako; Miyano, Haruka; Fujisawa, Yoshimi; Ura, Yasuyuki; Nakajima, Takayuki; Chemical communications (Cambridge, England) 57 (2021) 11264–11267; doi:10.1039/d1cc04788d

data_7129060
_publ_section_title
;
 Electrochemical hydrogen formation catalysed by a Pd<sub>8</sub> string.
;
_journal_issue                   85
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11264
_journal_page_last               11267
_journal_paper_doi               10.1039/d1cc04788d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C94 H87 B2 F8 N9 P8 Pd4 '
_chemical_formula_sum            'C94 H87 B2 F8 N9 P8 Pd4'
_chemical_formula_weight         2189.78
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_update_record
;
2021-08-25 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                96.5875(13)
_cell_angle_beta                 106.100(4)
_cell_angle_gamma                106.649(4)
_cell_formula_units_Z            2
_cell_length_a                   14.5583(17)
_cell_length_b                   15.2367(14)
_cell_length_c                   23.782(3)
_cell_measurement_reflns_used    12985
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     4746.7(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            46478
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.943
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2144.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.71
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1154
_refine_ls_number_reflns         21290
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0443P)^2^+7.3475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0974
_reflns_number_gt                18861
_reflns_number_total             21290
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d1cc04788d2.cif
_cod_data_source_block           '_compound-5'
_cod_depositor_comments          'Adding full bibliography for 7129060.cif.'
_cod_original_formula_sum        'C94 H87 B2 F8 N9 P8 Pd4 '
_cod_database_code               7129060