Highly Efficient and Robust Photocatalytic Systems for CO<sub>2</sub> Reduction Consisting of a Cu(I) Photosensitizer and Mn(I) Catalysts.
Takeda, Hiroyuki; Kamiyama, Hiroko; Okamoto, Kouhei; Irimajiri, Mina; Mizutani, Toshihide; Koike, Kazuhide; Sekine, Akiko; Ishitani, Osamu; Journal of the American Chemical Society 140 (2018) 17241–17254; doi:10.1021/jacs.8b10619

data_4133517
_publ_section_title
;
 Highly Efficient and Robust Photocatalytic Systems for CO<sub>2</sub>
 Reduction Consisting of a Cu(I) Photosensitizer and Mn(I) Catalysts.
;
_journal_issue                   49
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17241
_journal_page_last               17254
_journal_paper_doi               10.1021/jacs.8b10619
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety
'C112 H100 Cu2 N4 P4, 2(F6 P), 5(C2 H3 N), (C H4 O)'
_chemical_formula_sum            'C123 H119 Cu2 F12 N9 O P6'
_chemical_formula_weight         2280.2
_chemical_name_systematic        '[Cu(PPh2C4)2phen]2(PF6)2'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 96.2900(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.5497(7)
_cell_length_b                   16.7720(5)
_cell_length_c                   24.5756(7)
_cell_measurement_reflns_used    64394
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.204
_cell_measurement_theta_min      3.090
_cell_volume                     11287.1(5)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 2002)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 2002)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 2002)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 2012), ShelXle (Huebschele et al., 2011), 
Mercury (Macrae et al., 2008)
;
_computing_publication_material
; 
WinGX publication routines (Farrugia, 2012)
ShelXle (Huebschele et al., 2011)
Mercury (Macrae et al., 2008)
;
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SIR2014 (Burla et al., 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II IP Area Detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1010
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            64394
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.204
_diffrn_reflns_theta_min         3.090
_diffrn_source                   'rotating anode X-ray tube'
_exptl_absorpt_coefficient_mu    1.885
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Empirical Absorption Correction   March 2001 T Higashi'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             4736
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.047
_refine_diff_density_max         0.992
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         10214
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0842
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1475P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2306
_refine_ls_wR_factor_ref         0.2507
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7156
_reflns_number_total             10214
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b10619_si_001.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C123 H119 Cu2 F12 N9 O1 P6'
_cod_database_code               4133517
_shelx_estimated_absorpt_t_min   0.757
_shelx_estimated_absorpt_t_max   0.917
_shelxl_version_number           2014/6
_shelx_res_checksum              66210
_shelx_hkl_checksum              99803