Transferring photocatalytic CO2 reduction mediated by Cu(N^N)(P^P)+ complexes from organic solvents into ionic liquid media
Forero-Cortés, Paola A.; Marx, Maximilian; Moustakas, Nikolaos G.; Brunner, Fabian; Housecroft, Catherine E.; Constable, Edwin C.; Junge, Henrik; Beller, Matthias; Strunk, Jennifer; Green Chemistry 22 (2020) 4541–4549; doi:10.1039/D0GC01627F

data_7240672
_publ_section_title
;
 Transferring photocatalytic CO2 reduction mediated by Cu(N^N)(P^P)+
 complexes from organic solvents into ionic liquid media
;
_journal_issue                   14
_journal_name_full               'Green Chemistry'
_journal_page_first              4541
_journal_page_last               4549
_journal_paper_doi               10.1039/D0GC01627F
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C69 H56 Cu F6 N2 O3 P3'
_chemical_formula_weight         1231.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-06-05 deposited with the CCDC.	2020-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.981(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.4166(16)
_cell_length_b                   16.5833(10)
_cell_length_c                   14.6422(8)
_cell_measurement_reflns_used    9688
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.79
_cell_volume                     5933.0(6)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            66040
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         1.484
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_description       prism
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.439
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.111
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details
;
 Flack x determined using 6378 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.364(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         14335
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0482P)^2^+4.6071P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0867
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                13602
_reflns_number_total             14335
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0gc01627f2.cif
_cod_data_source_block           AX1710
_cod_depositor_comments
;Adding full bibliography for 7240672.cif.

 Adding full bibliography for 7240672.cif.
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7240672
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              59859