Halogen Bonding Interactions in DDQ Charge Transfer Salts with Iodinated TTFs
Lieffrig, Julien; Jeannin, Olivier; Shin, Kyoung-Soon; Auban-Senzier, Pascale; Fourmigue, Marc; Crystals 2 (2012) 327–337; doi:10.3390/cryst2020327

data_1508451
_publ_section_title
;
 Halogen Bonding Interactions in DDQ Charge Transfer Salts with Iodinated
 TTFs
;
_journal_issue                   2
_journal_name_full               Crystals
_journal_page_first              327
_journal_page_last               337
_journal_paper_doi               10.3390/cryst2020327
_journal_volume                  2
_journal_year                    2012
_chemical_formula_moiety         '2(C8 H4 I2 S6), C8 Cl2 N2 O2, C2 H3 N'
_chemical_formula_sum            'C26 H11 Cl2 I4 N3 O2 S12'
_chemical_formula_weight         1360.60
_chemical_name_common            (EDT-TTF-I2)2,DDQ,CH3CN
_chemical_name_systematic
; 
bis(3,4-diiodo-3',4'-ethyleneditio-tetrathiafulvalene),
dichlorodicyanobenzoquinone, acetenitrile 
;
_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                79.600(4)
_cell_angle_beta                 85.564(4)
_cell_angle_gamma                75.854(4)
_cell_formula_units_Z            2
_cell_length_a                   7.4173(9)
_cell_length_b                   12.9354(15)
_cell_length_c                   21.258(3)
_cell_measurement_reflns_used    6435
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.75
_cell_volume                     1944.1(4)
_computing_cell_refinement       'Bruker SMART, 2006'
_computing_data_collection       'Bruker SMART, 2006'
_computing_data_reduction        'Bruker SAINT, 2006'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23021
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         0.97
_exptl_absorpt_coefficient_mu    4.021
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         4.168
_refine_diff_density_min         -1.452
_refine_diff_density_rms         0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0775P)^2^+6.0257P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1444
_reflns_number_gt                6389
_reflns_number_total             8631
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file
C26H11Cl2I4N3O2S12_P-1_EDTI2DDQ_crystals-02-00327-s001_DC189.cif
_cod_data_source_block           EDTI2-DDQ_chateigner_1508451
_cod_database_code               1508451