Ligand electronic fine-tuning and its repercussion on the photocatalytic activity and mechanistic pathways of the copper-photocatalysed aza-Henry reaction
Li, Chenfei; Dickson, Robert; Rockstroh, Nils; Rabeah, Jabor; Cordes, David B.; Slawin, Alexandra M. Z.; Hünemörder, Paul; Spannenberg, Anke; Bühl, Michael; Mejía, Esteban; Zysman-Colman, Eli; Kamer, Paul C. J.; Catalysis Science & Technology 10 (2020) 7745–7756; doi:10.1039/D0CY01221A

data_1559279
_publ_section_title
;
 Ligand electronic fine-tuning and its repercussion on the photocatalytic
 activity and mechanistic pathways of the copper-photocatalysed aza-Henry
 reaction
;
_journal_issue                   22
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              7745
_journal_page_last               7756
_journal_paper_doi               10.1039/D0CY01221A
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C58 H53 Cl3 Cu F6 N2 O5 P3'
_chemical_formula_weight         1234.82
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-08-30 deposited with the CCDC.	2020-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   27.9938(7)
_cell_measurement_reflns_used    9108
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.93
_cell_measurement_theta_min      1.75
_cell_volume                     11220.4(5)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2012)'
_computing_data_reduction        X-AREA
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE-IPDS II'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
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_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
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_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
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_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.573
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'LANA (Stoe & Cie, 2012)'
_exptl_crystal_colour            yellow
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_exptl_crystal_description       prism
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_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.280
_refine_diff_density_max         1.214
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         13528
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0853P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1218
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9548
_reflns_number_total             13528
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cy01221a2.cif
_cod_data_source_block           ks1482
_cod_depositor_comments
'Adding full bibliography for 1559279--1559280.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1559279
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              45562