Inter-layer charge disproportionation in the dual-layer organic metal (tTTF-I)2ClO4 with unsymmetrical IO halogen bond interactions.
Shin, Kyoung-Soon; Jeannin, Olivier; Brezgunova, Mariya; Dahaoui, Slimane; Aubert, Emmanuel; Espinosa, Enrique; Auban-Senzier, Pascale; Swietlik, Roman; Frąckowiak, Arkadiusz; Fourmigué, Marc; Dalton transactions (Cambridge, England : 2003) 43 (2014) 5280–5291; doi:10.1039/c3dt52801d

data_7029374
_publ_section_title
;
 Inter-layer charge disproportionation in the dual-layer organic metal
 (tTTF-I)2ClO4 with unsymmetrical IO halogen bond interactions.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5280
_journal_page_last               5291
_journal_paper_doi               10.1039/c3dt52801d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C18 H14 Cl I2 O4 S8'
_chemical_formula_sum            'C18 H14 Cl I2 O4 S8'
_chemical_formula_weight         840.076
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           MoPro12
_cell_angle_alpha                92.120(1)
_cell_angle_beta                 92.834(1)
_cell_angle_gamma                106.558(1)
_cell_formula_units_Z            2
_cell_length_a                   6.5088(1)
_cell_length_b                   7.5585(1)
_cell_length_c                   26.8252(3)
_cell_measurement_reflns_used    55605
_cell_measurement_temperature    99.8(6)
_cell_measurement_theta_max      45.7999
_cell_measurement_theta_min      3.1225
_cell_volume                     1261.64(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
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_diffrn_ambient_temperature      99.8(6)
_diffrn_detector_area_resol_mean 10.4508
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
  1 omega  -33.00   57.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       52.9986  -80.0000   44.0000 90

  2 omega  106.00  137.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       52.9986   77.0000  -30.0000 31

  3 omega   17.00  117.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       52.9986   77.0000  -90.0000 100

  4 omega   17.00  133.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       52.9986   77.0000   60.0000 116

  5 omega   17.00   55.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       52.9986   77.0000  150.0000 38

  6 omega   44.00   86.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       52.9986  -77.0000  -60.0000 42

  7 omega   69.00  107.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       52.9986   77.0000  150.0000 38

  8 omega  111.00  137.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       52.9986   77.0000  150.0000 26

  9 omega  -17.00   36.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       52.9986  -77.0000  -60.0000 53

 10 omega   17.00  137.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       52.9986   77.0000 -150.0000 120

 11 omega   18.00   44.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       52.9986   77.0000  120.0000 26

 12 omega   48.00  137.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       52.9986   77.0000  120.0000 89

 13 omega   17.00   70.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       52.9986   77.0000  -30.0000 53

 14 omega   52.00   78.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -80.0000  117.0000 26

 15 omega  -31.00   48.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -80.0000  117.0000 79

 16 omega   23.00  125.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   41.0000   35.0000 102

 17 omega  -21.00   87.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -80.0000  161.0000 108

 18 omega  -42.00   78.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000  -77.0000   88.0000 120

 19 omega  -46.00  -15.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -51.7490  -80.0000    9.0000 31

 20 omega  -88.00  -41.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -51.7486   80.0000  125.0000 47

 21 omega  -47.00  -15.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -51.7486  -79.0000  173.0000 32

 22 omega -130.00  -19.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -51.7486  -59.0000   91.0000 111

 23 omega  -49.00  -15.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -51.7486  -78.0000  122.0000 34

 24 omega  -49.00  -15.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -51.7486  -78.0000   80.0000 34

 25 omega  -47.00  -15.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -51.7486  -79.0000   61.0000 32

 26 omega  -46.00  -15.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -51.7486  -80.0000 -107.0000 31

 27 omega  -31.00   89.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       52.9986  -77.0000  -30.0000 120

 28 omega  -33.00   90.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       52.9986  -80.0000 -112.0000 123

 29 omega  -31.00   89.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       52.9986  -77.0000   90.0000 120

 30 omega   17.00  137.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       52.9986   77.0000   90.0000 120

 31 omega   17.00  137.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       52.9986   77.0000   30.0000 120

 32 omega   17.00  137.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       52.9986   77.0000 -120.0000 120

 33 omega  -31.00   89.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       52.9986  -77.0000 -180.0000 120

 34 omega   22.00  132.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   53.0000 -129.0000 110

 35 omega  -32.00   91.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -80.0000  161.0000 123

 36 omega  -26.00   88.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -68.0000   -9.0000 114

 37 omega   23.00  133.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   41.0000   35.0000 110

 38 omega   17.00  117.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       52.9986   77.0000  -90.0000 100

;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0261836000
_diffrn_orient_matrix_UB_12      0.0692018000
_diffrn_orient_matrix_UB_13      -0.0176797000
_diffrn_orient_matrix_UB_21      0.0086138000
_diffrn_orient_matrix_UB_22      -0.0671086000
_diffrn_orient_matrix_UB_23      -0.0183463000
_diffrn_orient_matrix_UB_31      -0.1105274000
_diffrn_orient_matrix_UB_32      -0.0178711000
_diffrn_orient_matrix_UB_33      -0.0073291000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_sigmaI/netI    0.1346
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            195513
_diffrn_reflns_theta_full        26.32
_diffrn_reflns_theta_max         45.7999
_diffrn_reflns_theta_min         3.1225
_exptl_absorpt_coefficient_mu    3.288
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.437
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             810
_exptl_crystal_size_max          0.2336
_exptl_crystal_size_mid          0.0898
_exptl_crystal_size_min          0.0155
_refine_diff_density_max         1.59
_refine_diff_density_min         -1.55
_refine_diff_density_rms         0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.522
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         15812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.522
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(Fo^2^)]
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0234
_refine_ls_wR_factor_ref         0.0234
_reflns_number_gt                15812
_reflns_number_total             21495
_reflns_threshold_expression     >2.0sigma(I)
_iucr_refine_instructions_details ' '
_cod_data_source_file            c3dt52801d.txt
_cod_data_source_block           2tTTFI_ClO4_100K
_cod_database_code               7029374