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_1554611
_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         'C63 H46 Cu F6 N4 O P3'
_chemical_formula_sum            'C63 H46 Cu F6 N4 O P3'
_chemical_formula_weight         1145.49
_chemical_name_systematic        'compound 2'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2018-08-27 deposited with the CCDC.
2018-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                83.055(4)
_cell_angle_beta                 78.448(4)
_cell_angle_gamma                87.667(3)
_cell_formula_units_Z            2
_cell_length_a                   11.2628(9)
_cell_length_b                   12.4158(9)
_cell_length_c                   21.9828(19)
_cell_measurement_reflns_used    8882
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      26.442
_cell_measurement_theta_min      1.653
_cell_volume                     2989.2(4)
_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_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            49288
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.422
_diffrn_reflns_theta_min         1.653
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_description       prism
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.164
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.058
_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     707
_refine_ls_number_reflns         12239
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.3400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0984
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8882
_reflns_number_total             12239
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8se00521d2.cif
_cod_data_source_block           s2349lm_sq
_cod_database_code               1554611
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.859
_shelx_estimated_absorpt_t_max   0.921
_shelx_res_checksum              57349
_shelx_hkl_checksum              81255
_shelx_fab_checksum              32066