Cu(i) vs. Ru(ii) photosensitizers: elucidation of electron transfer processes within a series of structurally related complexes containing an extended π-system.
Zhang, Ying; Traber, Philipp; Zedler, Linda; Kupfer, Stephan; Gräfe, Stefanie; Schulz, Martin; Frey, Wolfgang; Karnahl, Michael; Dietzek, Benjamin; Physical chemistry chemical physics : PCCP 20 (2018) 24843–24857; doi:10.1039/c8cp04595j

data_7231519
_publ_section_title
;
 Cu(i) vs. Ru(ii) photosensitizers: elucidation of electron transfer
 processes within a series of structurally related complexes containing an
 extended \p-system.
;
_journal_issue                   38
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              24843
_journal_page_last               24857
_journal_paper_doi               10.1039/c8cp04595j
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C57 H42 Cu N4 O P2, F6 P, 3(C2 H3 N)'
_chemical_formula_sum            'C63 H51 Cu F6 N7 O P3'
_chemical_formula_weight         1192.56
_chemical_name_systematic
; 
 'compound 1' 
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-07-17 deposited with the CCDC.
2018-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.390(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.440(4)
_cell_length_b                   28.561(9)
_cell_length_c                   18.045(6)
_cell_measurement_reflns_used    7009
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      1.38
_cell_volume                     5626(3)
_computing_cell_refinement       'Bruker APEXII Software Suite, 2008'
_computing_data_collection       'Bruker APEXII Software Suite, 2008'
_computing_data_reduction        'Bruker APEXII Software Suite, 2008'
_computing_molecular_graphics    'SHELXTL-plus, XP (Sheldrick, 1991)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_radiation_monochromator  Triumph
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1074
_diffrn_reflns_av_sigmaI/netI    0.0832
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            81001
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.38
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  0.7308
_exptl_absorpt_correction_T_min  0.6649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     780
_refine_ls_number_reflns         11525
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0427P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                7009
_reflns_number_total             11525
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8cp04595j2.cif
_cod_data_source_block           s2123lm
_cod_depositor_comments
'Adding full bibliography for 7231519--7231520.cif.'
_cod_original_cell_volume        5627(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7231519