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_7231520
_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
'C61 H50 Cu N4 O P2, F6 P, 0.5(C4 H10 O), 0.25 (C H2 Cl2)'
_chemical_formula_sum            'C63.25 H55.5 Cl0.5 Cu F6 N4 O1.5 P3'
_chemical_formula_weight         1183.79
_chemical_name_systematic
; 
 'compound 2' 
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                102.835(13)
_cell_angle_beta                 94.635(12)
_cell_angle_gamma                95.324(12)
_cell_formula_units_Z            4
_cell_length_a                   12.3503(18)
_cell_length_b                   21.560(3)
_cell_length_c                   23.198(4)
_cell_measurement_reflns_used    9122
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      64.00
_cell_measurement_theta_min      4.23
_cell_volume                     5963.9(16)
_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      130(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         I\mS
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1450
_diffrn_reflns_av_sigmaI/netI    0.1553
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            54587
_diffrn_reflns_theta_full        64.00
_diffrn_reflns_theta_max         64.00
_diffrn_reflns_theta_min         4.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.018
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             2446
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.199
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       0.00048(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1556
_refine_ls_number_reflns         19142
_refine_ls_number_restraints     280
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1926
_refine_ls_R_factor_gt           0.0916
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+12.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1957
_refine_ls_wR_factor_ref         0.2269
_reflns_number_gt                9122
_reflns_number_total             19142
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8cp04595j2.cif
_cod_data_source_block           s2340lc
_cod_depositor_comments
'Adding full bibliography for 7231519--7231520.cif.'
_cod_original_formula_sum        'C63.25 H55.50 Cl0.50 Cu F6 N4 O1.50 P3'
_cod_database_code               7231520