Spectroscopic Characterization and Mechanistic Studies on Visible Light Photoredox Carbon‒Carbon Bond Formation by Bis(arylimino)acenaphthene Copper Photosensitizers
Ng, Yik Yie; Tan, Lisa Jiaying; Ng, Shue Mei; Chai, Yoke Tin; Ganguly, Rakesh; Du, Yonghua; Yeow, Edwin Kok Lee; Soo, Han Sen; ACS Catalysis 8 (2018) 11277–; doi:10.1021/acscatal.8b02502

data_4515792
_publ_section_title
;
 Spectroscopic Characterization and Mechanistic Studies on Visible Light
 Photoredox Carbon--Carbon Bond Formation by Bis(arylimino)acenaphthene
 Copper Photosensitizers
;
_journal_issue                   12
_journal_name_full               'ACS Catalysis'
_journal_page_first              11277
_journal_paper_doi               10.1021/acscatal.8b02502
_journal_volume                  8
_journal_year                    2018
_chemical_formula_sum            'C60 H42 Br2 Cu F12 N6 O8 Sb2'
_chemical_formula_weight         1669.85
_chemical_name_common            shs302m
_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     dual
_cell_angle_alpha                90
_cell_angle_beta                 92.097(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7665(11)
_cell_length_b                   26.084(3)
_cell_length_c                   21.8320(18)
_cell_measurement_reflns_used    3852
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      25.6018
_cell_measurement_theta_min      2.9137
_cell_volume                     6696.1(11)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2018)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'XS, VERSION 2013/1'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Multilayer Mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31030
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.43
_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'
_exptl_absorpt_coefficient_mu    2.397
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3268
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.140
_refine_diff_density_max         2.638
_refine_diff_density_min         -1.891
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5831
_refine_ls_number_restraints     989
_refine_ls_restrained_S_all      1.920
_refine_ls_R_factor_all          0.2371
_refine_ls_R_factor_gt           0.1755
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4966
_refine_ls_wR_factor_ref         0.5348
_reflns_number_gt                3267
_reflns_number_total             5831
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs8b02502_si_003.cif
_cod_data_source_block           shs302m
_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/data/users/saulius/crontab/automatic-downloads/current/ACS/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_database_code               4515792
_shelx_res_checksum              55835
_shelx_hkl_checksum              90238
_shelx_fab_checksum              53192