Design and application of diimine-based copper(i) complexes in photoredox catalysis.
Földesi, Tamás; Sipos, Gellért; Adamik, Réka; Nagy, Bálint; Tóth, Balázs L; Bényei, Attila; Szekeres, Krisztina J.; Láng, Győző G; Demeter, Attila; Peelen, Timothy J.; Novák, Zoltán; Organic & biomolecular chemistry 17 (2019) 8343–8347; doi:10.1039/c9ob01331h

data_7156935
_publ_section_title
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 Design and application of diimine-based copper(i) complexes in photoredox
 catalysis.
;
_journal_issue                   36
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              8343
_journal_page_last               8347
_journal_paper_doi               10.1039/c9ob01331h
_journal_volume                  17
_journal_year                    2019
_chemical_formula_moiety         'C32 H28 Br4 Cu N4, F6 P'
_chemical_formula_sum            'C32 H28 Br4 Cu F6 N4 P'
_chemical_formula_weight         996.73
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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_update_record
;
2019-01-26 deposited with the CCDC.    2019-06-25 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 93.367(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2994(7)
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_cell_length_c                   18.3273(12)
_cell_measurement_reflns_used    1614
_cell_measurement_temperature    298.00(10)
_cell_measurement_theta_max      21.7273
_cell_measurement_theta_min      1.7121
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_computing_cell_refinement       'APEX3 v2017.3-0 (Bruker AXS)'
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_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
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_diffrn_ambient_temperature      298.00(10)
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_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\w and \p scan'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           ' Mo K\a'
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_diffrn_reflns_limit_k_min       -28
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_diffrn_reflns_theta_full        25.47
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         2.23
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_exptl_absorpt_coefficient_mu    5.133
_exptl_absorpt_correction_T_max  0.745
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_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.585
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.104
_refine_diff_density_max         1.269
_refine_diff_density_min         -0.666
_refine_ls_extinction_coef       0.0023(4)
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         6586
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.1364
_refine_ls_R_factor_gt           0.0872
_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^)+(0.0705P)^2^+5.8845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.1897
_reflns_number_gt                4230
_reflns_number_total             6586
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {9966ffab-c497-4cb3-b4ab-ad01d3e31e95}
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_cod_data_source_block           6n
_cod_depositor_comments          'Adding full bibliography for 7156935.cif.'
_cod_database_code               7156935
_shelx_res_checksum              27577
_publcif_funding_html
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