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_7029371
_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         'C9 H7 I S4, Cl O4, C H2 Cl2'
_chemical_formula_sum            'C10 H9 Cl3 I O4 S4'
_chemical_formula_weight         554.66
_chemical_name_common            tTTF-I,ClO4,CH2Cl2
_chemical_name_systematic
;
trimethyleneiodotetrathiafulvalenium perchlorate, 
dichloromethane solvate 
;
_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           SHELXL-97
_cell_angle_alpha                83.075(4)
_cell_angle_beta                 77.921(5)
_cell_angle_gamma                73.856(4)
_cell_formula_units_Z            2
_cell_length_a                   8.4339(1)
_cell_length_b                   8.4826(1)
_cell_length_c                   12.9439(1)
_cell_measurement_temperature    100(2)
_cell_volume                     867.89(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4508
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.792
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_sigmaI/netI    0.1113
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9777
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.49
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    2.798
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.122
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             538
_exptl_crystal_size_max          0.0701
_exptl_crystal_size_mid          0.0321
_exptl_crystal_size_min          0.0252
_refine_diff_density_max         1.958
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3825
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1301
_reflns_number_gt                2631
_reflns_number_total             3825
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52801d.txt
_cod_data_source_block           tTTFI_ClO4
_cod_original_cell_volume        867.894(29)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7029371