Built-in TTF‒TCNQ charge-transfer salts in π-stacked pillared layer frameworks
Sekine, Yoshihiro; Tonouchi, Masanori; Yokoyama, Taiga; Kosaka, Wataru; Miyasaka, Hitoshi; CrystEngComm 19 (2017) 2300–; doi:10.1039/C7CE00492C

data_7228000
_publ_section_title
;
 Built-in TTF--TCNQ charge-transfer salts in \p-stacked pillared layer
 frameworks
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              2300
_journal_paper_doi               10.1039/C7CE00492C
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C83.50 H51 Cl12 N4 O16 Rh4 S8'
_chemical_formula_sum            'C83.5 H51 Cl12 N4 O16 Rh4 S8'
_chemical_formula_weight         2459.88
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2017-03-08 deposited with the CCDC.
2017-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                86.244(3)
_cell_angle_beta                 85.165(3)
_cell_angle_gamma                85.393(4)
_cell_formula_units_Z            1
_cell_length_a                   10.4069(13)
_cell_length_b                   14.0950(17)
_cell_length_c                   15.263(2)
_cell_measurement_reflns_used    8208
_cell_measurement_temperature    97
_cell_measurement_theta_max      31.09
_cell_measurement_theta_min      2.29
_cell_volume                     2219.8(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      97
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15005
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.347
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             1220.00
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.060
_refine_diff_density_min         -1.620
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     604
_refine_ls_number_reflns         7626
_refine_ls_number_restraints     100
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0723P)^2^+13.1698P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1333
_reflns_number_gt                6995
_reflns_number_total             7626
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c7ce00492c2.cif
_cod_data_source_block           tonouchi_120928_2
_cod_depositor_comments
'Adding full bibliography for 7228000--7228002.cif.'
_cod_original_cell_volume        2219.7(5)
_cod_original_formula_sum        'C83.50 H51 Cl12 N4 O16 Rh4 S8'
_cod_database_code               7228000