A possibly highly conducting state in an optically excited molecular crystal
Naito, Toshio; Karasudani, Tomoaki; Yamamoto, Ryoma; Zhang, Ming Yang; Yamamoto, Takashi; Journal of Materials Chemistry C 7 (2019) 9175–; doi:10.1039/C9TC00491B

data_7237740
_publ_section_title
;
 A possibly highly conducting state in an optically excited molecular
 crystal
;
_journal_issue                   30
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              9175
_journal_paper_doi               10.1039/C9TC00491B
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C54 H21 N5 Ni6 S60'
_chemical_formula_sum            'C54 H21 N5 Ni6 S60'
_chemical_formula_weight         3015.59
_chemical_name_systematic        BPY[Ni(dmit)2]6(CH3CN)3
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-01-04 deposited with the CCDC.	2019-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                94.427(7)
_cell_angle_beta                 99.435(7)
_cell_angle_gamma                91.988(7)
_cell_formula_units_Z            2
_cell_length_a                   13.2763(2)
_cell_length_b                   18.8083(3)
_cell_length_c                   19.8878(4)
_cell_measurement_reflns_used    38698
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.34
_cell_measurement_theta_min      3.13
_cell_volume                     4878.62(19)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1525
_diffrn_reflns_av_unetI/netI     0.1525
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            55249
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.249
_diffrn_reflns_theta_min         3.127
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.622
_exptl_absorpt_correction_T_max  0.104
_exptl_absorpt_correction_T_min  0.042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.053
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             3016.00
_exptl_crystal_preparation       Photoconductivity
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH3CN'
_exptl_crystal_size_max          0.562
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.166
_refine_diff_density_max         0.81
_refine_diff_density_min         -1.10
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.659
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1129
_refine_ls_number_reflns         17410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1151P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1515
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11196
_reflns_number_total             17410
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c9tc00491b2.cif
_cod_data_source_block           180111
_cod_original_cell_volume        4878.61(19)
_cod_database_code               7237740
_shelx_res_checksum              804