Synergistic Cu<sub>2</sub> Catalysts for Formic Acid Dehydrogenation.
Nakajima, Takayuki; Kamiryo, Yoshia; Kishimoto, Masayo; Imai, Kaho; Nakamae, Kanako; Ura, Yasuyuki; Tanase, Tomoaki; Journal of the American Chemical Society 141 (2019) 8732–8736; doi:10.1021/jacs.9b03532

data_4127507
_publ_section_title
;
 Synergistic Cu<sub>2</sub> Catalysts for Formic Acid Dehydrogenation.
;
_journal_issue                   22
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8732
_journal_page_last               8736
_journal_paper_doi               10.1021/jacs.9b03532
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C150 H170 Cu6 F24 N6 P16'
_chemical_formula_sum            'C150 H170 Cu6 F24 N6 P16'
_chemical_formula_weight         3389.85
_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
_cell_angle_alpha                102.267(4)
_cell_angle_beta                 91.596(4)
_cell_angle_gamma                108.174(6)
_cell_formula_units_Z            1
_cell_length_a                   14.838(5)
_cell_length_b                   16.122(5)
_cell_length_c                   20.858(6)
_cell_measurement_reflns_used    9658
_cell_measurement_temperature    153
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      3.00
_cell_volume                     4609(2)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      153
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_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  0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            55963
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.424
_diffrn_reflns_theta_min         3.000
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.886
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1742.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.35
_refine_diff_density_min         -1.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     915
_refine_ls_number_reflns         20837
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1061P)^2^+5.1839P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1788
_refine_ls_wR_factor_ref         0.2283
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12946
_reflns_number_total             20837
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja9b03532_si_002.cif
_cod_data_source_block           6a
_cod_database_code               4127507
_shelx_res_checksum              16118
_shelx_hkl_checksum              30751
_shelx_fab_checksum              11454