Exergonic Intramolecular Singlet Fission of an Adamantane-Linked Tetracene Dyad via Twin Quintet Multiexcitons
Matsui, Yasunori; Kawaoka, Shuhei; Nagashima, Hiroki; Nakagawa, Tatsuo; Okamura, Naoki; Ogaki, Takuya; Ohta, Eisuke; Akimoto, Seiji; Sato-Tomita, Ayana; Yagi, Shigeyuki; Kobori, Yasuhiro; Ikeda, Hiroshi; The Journal of Physical Chemistry C 123 (2019) 18813–; doi:10.1021/acs.jpcc.9b04503

data_1554140
_publ_section_title
;
 Exergonic Intramolecular Singlet Fission of an Adamantane-Linked
 Tetracene Dyad via Twin Quintet Multiexcitons
;
_journal_issue                   31
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              18813
_journal_paper_doi               10.1021/acs.jpcc.9b04503
_journal_volume                  123
_journal_year                    2019
_chemical_formula_sum            'C90 H116 Si4'
_chemical_formula_weight         1310.19
_chemical_melting_point          260
_chemical_name_common            Tc-Ad-Tc
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.102(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   47.416(5)
_cell_length_b                   10.523(3)
_cell_length_c                   15.989(2)
_cell_measurement_reflns_used    7797
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      29.65
_cell_measurement_theta_min      0.91
_cell_volume                     7978(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      95(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Pilatus 2M'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'photon factory beamline AR-NW12A'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.75000
_diffrn_reflns_av_R_equivalents  0.1978
_diffrn_reflns_av_sigmaI/netI    0.1374
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            49440
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         0.91
_exptl_absorpt_coefficient_mu    0.118
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         7797
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0770P)^2^+10.5755P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1493
_reflns_number_gt                7038
_reflns_number_total             7797
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp9b04503_si_002.cif
_cod_data_source_block           ydkr
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        7977.8
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1554140