A molecular crystal with an unprecedentedly long-lived photoexcited state.
Naito, Toshio; Watanabe, Naoki; Sakamoto, Yuuka; Miyaji, Yuuko; Shirahata, Takashi; Misaki, Yohji; Kitou, Shunsuke; Sawa, Hiroshi; Dalton transactions (Cambridge, England : 2003) 48 (2019) 12858–12866; doi:10.1039/c9dt02377a

data_7700551
_publ_section_title
;
 A molecular crystal with an unprecedentedly long-lived photoexcited
 state.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12858
_journal_page_last               12866
_journal_paper_doi               10.1039/c9dt02377a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         '(Au C6 S10)2, C12 H12 N2'
_chemical_formula_sum            'C24 H12 Au2 N2 S20'
_chemical_formula_weight         1363.49
_chemical_name_systematic        BPY[Au(dmit)2]2
_chemical_properties_physical    Photo-sensitive
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-06-29 deposited with the CCDC.    2019-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.144(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1857(2)
_cell_length_b                   14.2553(3)
_cell_length_c                   23.4488(4)
_cell_measurement_reflns_used    425431
_cell_measurement_temperature    30
_cell_measurement_theta_max      21.63
_cell_measurement_theta_min      0.84
_cell_volume                     3668.54(15)
_computing_cell_refinement       'RAPID AUTO Ver 3.10'
_computing_data_collection       'RAPID AUTO Ver 3.10'
_computing_molecular_graphics    'VESTA (Momma and Izumi, 2008)'
_computing_publication_material  'VESTA (Momma and Izumi, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      30
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  IPDSC-Q
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.35219
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17633
_diffrn_reflns_theta_full        17.07
_diffrn_reflns_theta_max         17.07
_diffrn_reflns_theta_min         0.83
_exptl_absorpt_coefficient_mu    1.324
_exptl_absorpt_correction_T_max  0.100
_exptl_absorpt_correction_T_min  0.010
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'R. H. Blessing (1995) Acta Cryst. A51, 33-38.'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2592
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH3CN'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         6.633
_refine_diff_density_min         -4.200
_refine_diff_density_rms         0.318
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.343
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         17633
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.343
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0512
_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^)+(0.0000P)^2^+61.0669P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1198
_reflns_number_gt                17176
_reflns_number_total             17633
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt02377a2.cif
_cod_data_source_block           UV_30K
_cod_depositor_comments
'Adding full bibliography for 7700531--7700563.cif.'
_cod_original_cell_volume        3668.54(12)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7700551