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_7228002
_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         'C40 H44 Cl12 N4 O16 Rh4 S4'
_chemical_formula_sum            'C40 H44 Cl12 N4 O16 Rh4 S4'
_chemical_formula_weight         1802.10
_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                91.101(6)
_cell_angle_beta                 97.128(5)
_cell_angle_gamma                90.515(4)
_cell_formula_units_Z            1
_cell_length_a                   8.2790(6)
_cell_length_b                   13.8112(11)
_cell_length_c                   14.0825(13)
_cell_measurement_reflns_used    4346
_cell_measurement_temperature    97
_cell_measurement_theta_max      30.88
_cell_measurement_theta_min      2.72
_cell_volume                     1597.4(2)
_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 14.629
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0387
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10533
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.707
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888.00
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.150
_refine_diff_density_min         -2.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5469
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0716
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1240P)^2^+9.9728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2091
_reflns_number_gt                4564
_reflns_number_total             5470
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c7ce00492c2.cif
_cod_data_source_block           RhOAc_TTFTCNQ
_cod_depositor_comments
'Adding full bibliography for 7228000--7228002.cif.'
_cod_original_cell_volume        1597.4(3)
_cod_database_code               7228002