Bis- and Tris-fused Tetrathiafulvalenes Extended with Anthracene-9,10-diylidene.
Ogi, Daisuke; Fujita, Yusuke; Mori, Shigeki; Shirahata, Takashi; Misaki, Yohji; Organic letters 18 (2016) 5868–5871; doi:10.1021/acs.orglett.6b02944

data_1555900
_publ_section_title
;
 Bis- and Tris-fused Tetrathiafulvalenes Extended with
 Anthracene-9,10-diylidene.
;
_journal_issue                   22
_journal_name_full               'Organic letters'
_journal_page_first              5868
_journal_page_last               5871
_journal_paper_doi               10.1021/acs.orglett.6b02944
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C60 H36 S16, 0.5(C6 H14)'
_chemical_formula_sum            'C63 H43 S16'
_chemical_formula_weight         1312.94
_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
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                82.396(12)
_cell_angle_beta                 76.856(13)
_cell_angle_gamma                70.392(12)
_cell_formula_units_Z            2
_cell_length_a                   12.310(4)
_cell_length_b                   14.356(6)
_cell_length_c                   18.752(8)
_cell_measurement_reflns_used    6476
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.00
_cell_volume                     3034(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_unetI/netI     0.0882
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31692
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_min         3.004
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1354
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         13741
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0848
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0741P)^2^+3.7761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1867
_refine_ls_wR_factor_ref         0.2049
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10150
_reflns_number_total             13741
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol6b02944_si_002.cif
_cod_data_source_block           shelxl
_cod_database_code               1555900
_shelx_estimated_absorpt_t_min   0.941
_shelx_estimated_absorpt_t_max   0.994
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2013-4
_shelx_res_checksum              21817
_shelx_hkl_checksum              67285
_shelx_fab_checksum              34654