Competition between the C–H···N Hydrogen Bond and C–I···N Halogen Bond in TCNQFn(n= 0, 2, 4) Salts with Variable Charge Transfer
Lieffrig, Julien; Jeannin, Olivier; Guizouarn, Thierry; Auban-Senzier, Pascale; Fourmigué, Marc; Crystal Growth & Design 12 (2012) 4248–; doi:10.1021/cg3007519

data_4506561
_publ_section_title
;
 Competition between the C--H&#x00B7;&#x00B7;&#x00B7;N Hydrogen Bond and
 C--I&#x00B7;&#x00B7;&#x00B7;N Halogen Bond in TCNQFn(n= 0, 2, 4) Salts
 with Variable Charge Transfer
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4248
_journal_paper_doi               10.1021/cg3007519
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C12 H4 N4, C8 H5 I S6'
_chemical_formula_sum            'C20 H9 I N4 S6'
_chemical_formula_weight         624.57
_chemical_name_common            (EDT-TTF-I)(TCNQ)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.86(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.784(5)
_cell_length_b                   6.6158(13)
_cell_length_c                   14.989(3)
_cell_measurement_reflns_used    11531
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4998
_cell_measurement_theta_min      3.5153
_cell_volume                     2251.2(8)
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_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    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25781
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    1.996
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.705
_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    1.843
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.649
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0304P)^2^+5.2804P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1078
_reflns_number_gt                3955
_reflns_number_total             5163
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3007519_si_002.cif
_cod_data_source_block           (1)(TCNQ)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4506561