Long-Lived Charge Transfer Excited States in HBC-Polypyridyl Complex Hybrids.
Elliott, Anastasia B. S.; Horvath, Raphael; Sun, Xue-Zhong; Gardiner, Michael G.; Müllen, Klaus; Lucas, Nigel T.; George, Michael W.; Gordon, Keith C.; Inorganic chemistry 55 (2016) 4710–4719; doi:10.1021/acs.inorgchem.5b02602

data_4347013
_publ_section_title
;
 Long-Lived Charge Transfer Excited States in HBC-Polypyridyl Complex
 Hybrids.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4710
_journal_page_last               4719
_journal_paper_doi               10.1021/acs.inorgchem.5b02602
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C75 H64 Cl1 N2 O3 Re, 3(C H Cl3)'
_chemical_formula_sum            'C78 H67 Cl10 N2 O3 Re'
_chemical_formula_weight         1621.04
_chemical_name_systematic
; 
fac-Chlorotricarbonyl{2-(4'-bipyridyl)-
5,8,11,14,17-penta(tert-butyl)hexa-peri-hexabenzocoronene}rhenium(I) 
;
_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_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                22nl414
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.344(3)
_cell_angle_beta                 110.278(5)
_cell_angle_gamma                94.082(4)
_cell_formula_units_Z            2
_cell_length_a                   15.241(3)
_cell_length_b                   16.224(1)
_cell_length_c                   16.494(1)
_cell_measurement_reflns_used    48656
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.59
_cell_measurement_theta_min      1.40
_cell_volume                     3440.3(8)
_computing_cell_refinement       XDS
_computing_data_collection       BLU-ICE
_computing_data_reduction        XDS
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2008)'
_computing_publication_material  'enCIFer (2011)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_crystal_treatment
; 
Crystal was attached to a CryoLoop supported in a copper mounting pin, 
then quenched in a cold nitrogen gas at 100 K.
;
_diffrn_detector_area_resol_mean 'ADSC Q210'
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  '3-BM1 Australian Synchrotron'
_diffrn_measurement_method       Rotation
_diffrn_radiation_monochromator  Si<111>
_diffrn_radiation_source         'synchrotron BM'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            60915
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.59
_diffrn_reflns_theta_min         1.40
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.207
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1636
_exptl_crystal_preparation
;
Crystals were grown by slow diffusion of methanol into a 
chloroform/dichloromethane solution at 4 \%C.
;
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.828
_refine_diff_density_min         -3.211
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     862
_refine_ls_number_reflns         15777
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0595
_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^)+(0.0794P)^2^+23.6884P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1563
_reflns_number_gt                14329
_reflns_number_total             15777
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02602_si_002.cif
_cod_data_source_block           4a
_cod_original_cell_volume        3440.3(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4347013