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_1508450
_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         'C8 H5 I S6, C8 Cl2 N2 O2'
_chemical_formula_sum            'C16 H5 Cl2 I N2 O2 S6'
_chemical_formula_weight         647.38
_chemical_name_common            'EDT-TTF-I, DDQ'
_chemical_name_systematic
; 
3-iodo-3',4'-ethylenedithio-tetrathiafulvalene,
dichlorodicyanobenzoquinone  
;
_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                62.1690(10)
_cell_angle_beta                 76.2820(10)
_cell_angle_gamma                78.6150(10)
_cell_formula_units_Z            2
_cell_length_a                   7.0227(2)
_cell_length_b                   12.6760(3)
_cell_length_c                   13.1732(3)
_cell_measurement_reflns_used    6635
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.06
_cell_volume                     1002.31(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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14723
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    2.508
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.704
_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    2.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.942
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0405P)^2^+3.4283P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                3871
_reflns_number_total             4566
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file
C16H5Cl2IN2O2S6_P-1_EDTIDDQ_crystals-02-00327-s001_DC188.cif
_cod_data_source_block           EDTI-DDQ_chateigner_1508450
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1508450