Photocatalytic CO2 Reduction Using Cu(I) Photosensitizers with a Fe(II) Catalyst.
Takeda, Hiroyuki; Ohashi, Kenji; Sekine, Akiko; Ishitani, Osamu; Journal of the American Chemical Society 138 (2016) 4354–4357; doi:10.1021/jacs.6b01970

data_4130299
_publ_section_title
;
 Photocatalytic CO2 Reduction Using Cu(I) Photosensitizers with a Fe(II)
 Catalyst.
;
_journal_issue                   13
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4354
_journal_page_last               4357
_journal_paper_doi               10.1021/jacs.6b01970
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C88 H84 Cu2 N4 P4, 2(F6 P), 4(C2 H3 N)'
_chemical_formula_sum            'C96 H96 Cu2 F12 N8 P6'
_chemical_formula_weight         1902.80
_chemical_name_systematic        '[Cu(PPh2Pr)2dmp]2(PF6)2'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                73.1952(12)
_cell_angle_beta                 74.4114(14)
_cell_angle_gamma                77.2486(12)
_cell_formula_units_Z            1
_cell_length_a                   12.1652(3)
_cell_length_b                   12.9516(3)
_cell_length_c                   15.5693(3)
_cell_measurement_reflns_used    11867
_cell_measurement_temperature    93
_cell_measurement_theta_max      68.16
_cell_measurement_theta_min      3.04
_cell_volume                     2234.56(9)
_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      93
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.978
_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     1.54184
_diffrn_reflns_av_R_equivalents  0.0953
_diffrn_reflns_av_unetI/netI     0.1200
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23972
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.225
_diffrn_reflns_theta_min         3.039
_diffrn_source                   'rotating anode X-ray tube'
_exptl_absorpt_coefficient_mu    2.250
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.724
_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    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.106
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         8012
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0755P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1661
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5738
_reflns_number_total             8012
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b01970_si_001.cif
_cod_data_source_block           Cu3
_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 
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_cod_database_code               4130299
_shelxl_version_number           2014/6
_shelx_res_checksum              21826
_shelx_hkl_checksum              64991