Strong Iodine···Oxygen Interactions in Molecular Conductors Incorporating Sulfonate Anions
Shin, Kyung-Soon; Brezgunova, Mariya; Jeannin, Olivier; Roisnel, Thierry; Camerel, Franck; Auban-Senzier, Pascale; Fourmigué, Marc; Crystal Growth & Design 11 (2011) 5337–; doi:10.1021/cg200934r

data_4501228
_publ_section_title
;
 Strong Iodine&#x00B7;&#x00B7;&#x00B7;Oxygen Interactions in Molecular
 Conductors Incorporating Sulfonate Anions
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5337
_journal_paper_doi               10.1021/cg200934r
_journal_volume                  11
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C10 H6 O6 S2, 4(C8 H4 I2 S6)'
_chemical_formula_sum            'C42 H22 I8 O6 S26'
_chemical_formula_weight         2471.36
_chemical_name_common            '(EDT-TTFI2)4,1,5-naphtalene bis(sulfonate)'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                112.569(1)
_cell_angle_beta                 94.867(1)
_cell_angle_gamma                105.053(1)
_cell_formula_units_Z            1
_cell_length_a                   7.7713(2)
_cell_length_b                   14.1238(4)
_cell_length_c                   17.1337(5)
_cell_measurement_reflns_used    7053
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.63
_cell_measurement_wavelength     0.71073
_cell_volume                     1640.70(8)
_computing_cell_refinement       'Bruker SMART (Bruker, 2002)'
_computing_data_collection       'Bruker SAINT (Bruker, 2002)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2002)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
           WinGX publication routines (Farrugia, 1999),
           CRYSCAL (T. Roisnel, local program)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999))'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13508
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    4.654
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.567
_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    2.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             1162
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.167
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         7375
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.031
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0156P)^2^+3.2639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0664
_reflns_number_gt                6633
_reflns_number_total             7375
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200934r_si_001.cif
_cod_data_source_block           15napht
_cod_original_cell_volume        1640.69(8)
_cod_database_code               4501228