Inclusion complexes of fullerenes with flexible tetrathiafulvalene derivatives bearing four aryls through sulfur bridges
Jibin Sun; Xiaofeng Lu; Manabu Ishikawa; Yoshiaki Nakano; Shangxi Zhang; Jinlian Zhao,; Yongliang Shao; Zhaohui Wang; Hideki Yamochi; Xiangfeng Shao; Journal of Materials Chemistry C 2 (2014) 8071–8076; doi:10.1039/C4TC01362J

data_7233857
_publ_section_title
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 Inclusion complexes of fullerenes with flexible tetrathiafulvalene
 derivatives bearing four aryls through sulfur bridges
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8071
_journal_page_last               8076
_journal_paper_doi               10.1039/C4TC01362J
_journal_volume                  2
_journal_year                    2014
_chemical_formula_moiety         'C186 H38 Cl2 S8'
_chemical_formula_sum            'C186 H38 Cl2 S8'
_chemical_formula_weight         2599.54
_chemical_name_common            (TTF3)(C70)2(PhCl)2
_chemical_name_systematic
;
(TTF3)(C70)2(PhCl)2
;
_chemical_temperature_decomposition 495
_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_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.3070(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.5671(18)
_cell_length_b                   21.3847(17)
_cell_length_c                   45.525(4)
_cell_measurement_reflns_used    7894
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.63
_cell_measurement_theta_min      2.30
_cell_volume                     20996(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    shelxs97
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'Bruker SMART ApexII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0833
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            123704
_diffrn_reflns_theta_full        29.30
_diffrn_reflns_theta_max         29.30
_diffrn_reflns_theta_min         1.31
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_T_max  0.9882
_exptl_absorpt_correction_T_min  0.8907
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             10528
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     3529
_refine_ls_number_reflns         51781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.0820
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+81.4009P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1739
_refine_ls_wR_factor_ref         0.1911
_reflns_number_gt                33655
_reflns_number_total             51781
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000003.cif
_cod_data_source_block           PCOD1000003
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_chemical_melting_point' was changed to
'_chemical_temperature_decomposition' since the value had been '495,
decomposed'. The value '495, decomposed' was changed to '495'.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7233857