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_7700538
_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         'C24 H12 Au2 N2 S20'
_chemical_formula_sum            'C24 H12 Au2 N2 S20'
_chemical_formula_weight         1363.51
_chemical_name_systematic        BPY[Au(dmit)2]2
_chemical_properties_physical    Photo-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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_update_record
;
2019-06-29 deposited with the CCDC.    2019-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.850(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.2060(2)
_cell_length_b                   14.3033(3)
_cell_length_c                   23.4697(5)
_cell_measurement_reflns_used    23617
_cell_measurement_temperature    125
_cell_measurement_theta_max      31.36
_cell_measurement_theta_min      2.30
_cell_volume                     3694.54(13)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2014/6 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      125
_diffrn_detector_area_resol_mean 28.626
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0916
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            60402
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         2.269
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.118
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2592.00
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH3CN'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.01
_refine_diff_density_min         -1.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     443
_refine_ls_number_reflns         8909
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0421P)^2^+18.6995P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1091
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7271
_reflns_number_total             8909
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c9dt02377a2.cif
_cod_data_source_block           UV_125K
_cod_depositor_comments
'Adding full bibliography for 7700531--7700563.cif.'
_cod_database_code               7700538
_shelxl_version_number           2014/6
_shelx_res_checksum              81098