Remarkably long-lived excited states of copper photosensitizers containing an extended π-system based on an anthracene moiety
Giereth, Robin; Reim, Immanuel; Frey, Wolfgang; Junge, Henrik; Tschierlei, Stefanie; Karnahl, Michael; Sustainable Energy & Fuels 3 (2019) 692–; doi:10.1039/C8SE00521D

data_1554612
_publ_section_title
;
 Remarkably long-lived excited states of copper photosensitizers
 containing an extended \p-system based on an anthracene moiety
;
_journal_issue                   3
_journal_name_full               'Sustainable Energy &amp; Fuels'
_journal_page_first              692
_journal_paper_doi               10.1039/C8SE00521D
_journal_volume                  3
_journal_year                    2019
_chemical_formula_moiety         'C48 H28 Cu N8, F6 P'
_chemical_formula_sum            'C48 H28 Cu F6 N8 P'
_chemical_formula_weight         925.29
_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
;
2018-08-27 deposited with the CCDC.
2018-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                86.186(4)
_cell_angle_beta                 81.280(4)
_cell_angle_gamma                87.085(5)
_cell_formula_units_Z            2
_cell_length_a                   8.1362(5)
_cell_length_b                   10.6863(7)
_cell_length_c                   22.4625(13)
_cell_measurement_reflns_used    5064
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      65.59
_cell_measurement_theta_min      4.15
_cell_volume                     1924.5(2)
_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 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_radiation_monochromator  Triumph
_diffrn_radiation_source         I\mS
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23569
_diffrn_reflns_theta_full        65.59
_diffrn_reflns_theta_max         65.59
_diffrn_reflns_theta_min         4.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.876
_exptl_absorpt_correction_T_max  0.9210
_exptl_absorpt_correction_T_min  0.7266
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         6457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0678P)^2^+0.3318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                5064
_reflns_number_total             6457
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8se00521d2.cif
_cod_data_source_block           s2389lc
_cod_database_code               1554612