Rich or poor: the impact of electron donation and withdrawal on the photophysical and photocatalytic properties of copper(i) complexes
Doettinger, Florian; Kleeberg, Christian; Queffélec, Clémence; Tschierlei, Stefanie; Pellegrin, Yann; Karnahl, Michael; Catalysis Science & Technology 13 (2023) 4092–4106; doi:10.1039/D3CY00132F

data_1569606
_publ_section_title
;
 Rich or poor: the impact of electron donation and withdrawal on the
 photophysical and photocatalytic properties of copper(i) complexes
;
_journal_issue                   14
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              4092
_journal_page_last               4106
_journal_paper_doi               10.1039/D3CY00132F
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C67 H56 Cu N2 O3 P2, 0.5 (F6 P), 0.5 (F6 P)'
_chemical_formula_sum            'C67 H56 Cu F6 N2 O3 P3'
_chemical_formula_weight         1207.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-01-23 deposited with the CCDC.	2023-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.1710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8402(2)
_cell_length_b                   19.2826(3)
_cell_length_c                   25.7915(3)
_cell_measurement_reflns_used    77598
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.34
_cell_measurement_theta_min      2.86
_cell_volume                     6264.79(16)
_computing_cell_refinement
;
 CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
;
_computing_data_collection
;
 CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
;
_computing_data_reduction
;
 CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
;
_computing_molecular_graphics
;
 K. Brandenburg, 2017, Diamond 4.4.1, Crystal Impact GbR, Bonn, Germany.
;
_computing_publication_material
;
 Olex2 (Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)
;
_computing_structure_refinement
;
 SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2015, C71, 3-8)
;
_computing_structure_solution
;
 SHELXT (Ver. 2018/2) (G. M. Sheldrick, Acta Cryst., 2015, A71, 3-8)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            186131
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        75.000
_diffrn_reflns_theta_max         77.735
_diffrn_reflns_theta_min         3.604
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.750
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
 CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
 Numerical absorption correction based on gaussian integration over
 a multifaceted crystal model
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
 
 Empirical correction (ABSPACK) includes:
   - Absorption correction using spherical harmonics
   - Frame scaling
   - Detector area scaling
   - B-factor correction
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       'fragment of plate'
_exptl_crystal_F_000             2496
_exptl_crystal_recrystallization_method
;
 From a solution of C010 in 1,2-Dichloroethan/EtOH layered with n-heptane at rt.
;
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.069
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     780
_refine_ls_number_reflns         13292
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0448P)^2^+4.3548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                11739
_reflns_number_total             13292
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cy00132f2.cif
_cod_data_source_block           tsc4ck
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               1569606
_shelx_shelxl_version_number     2018/3
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              51736
_shelx_fab_checksum              64521