Function-Integrated Ru Catalyst for Photochemical CO<sub>2</sub> Reduction.
Lee, Sze Koon; Kondo, Mio; Okamura, Masaya; Enomoto, Takafumi; Nakamura, Go; Masaoka, Shigeyuki; Journal of the American Chemical Society 140 (2018) 16899–16903; doi:10.1021/jacs.8b09933

data_4133414
_publ_section_title
;
 Function-Integrated Ru Catalyst for Photochemical CO<sub>2</sub>
 Reduction.
;
_journal_issue                   49
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16899
_journal_page_last               16903
_journal_paper_doi               10.1021/jacs.8b09933
_journal_volume                  140
_journal_year                    2018
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C37 H27 F12 N4 O1 P3 Ru1'
_chemical_formula_sum            'C37 H27 F12 N4 O P3 Ru'
_chemical_formula_weight         965.61
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_creation_date             2018-04-05T14:06:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.768(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0274(2)
_cell_length_b                   14.8900(3)
_cell_length_c                   20.8508(4)
_cell_measurement_reflns_used    30640
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      3.025
_cell_measurement_wavelength     0.71073
_cell_volume                     3721.21(13)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction
'CrystalClear (Rigaku/MSC Inc., 2006), SORTAV (Blessing, 1995)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'curved image-plate'
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'quarter \C-circle diffractometer'
_diffrn_measurement_device_type  RAPID
_diffrn_measurement_method       'phi or omega oscillation scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            35625
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.03
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1955)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.586
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0296P)^2^+2.8279P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0648
_reflns_number_gt                7225
_reflns_number_total             8481
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja8b09933_si_002.cif
_cod_data_source_block           f2plus
_cod_original_cell_volume        3721.21(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4133414