The Series of Molecular Conductors and Superconductors ET4[AFe(C2O4)3].PhX (ET = bis(ethylenedithio)tetrathiafulvalene; (C2O4)2-= oxalate; A+= H3O+, K+; X = F, Cl, Br, and I): Influence of the Halobenzene Guest Molecules on the Crystal Structure and Superconducting Properties
Eugenio Coronado; Simona Curreli; Carlos Giménez-Saiz; Carlos J. Gómez-García; Inorganic Chemistry 51 (2012) 1111–1126; doi:10.1021/ic202269x

data_4328040
_publ_section_title
;
 The Series of Molecular Conductors and Superconductors
 ET4[AFe(C2O4)3].PhX (ET = bis(ethylenedithio)tetrathiafulvalene;
 (C2O4)2-= oxalate; A+= H3O+, K+; X = F, Cl, Br, and I): Influence of the
 Halobenzene Guest Molecules on the Crystal Structure and Superconducting
 Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1111
_journal_page_last               1126
_journal_paper_doi               10.1021/ic202269x
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         '4(C10 H8 S8), (C6 Fe O12), (C6 H5 I), K'
_chemical_formula_sum            'C52 H37 Fe I K O12 S32'
_chemical_formula_weight         2101.59
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 93.895(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1637(3)
_cell_length_b                   19.7251(6)
_cell_length_c                   35.6405(11)
_cell_measurement_reflns_used    27403
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      31.6814
_cell_measurement_theta_min      2.2864
_cell_volume                     7128.7(4)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_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., 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details
;
  1 omega   53.00   91.50   0.7000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       -0.7031  179.0000  -60.0000 55

  2 omega   17.00   78.60   0.7000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       -0.7031   77.0000  150.0000 88

  3 omega  -22.00    3.20   0.7000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       -0.7031   77.0000  150.0000 36

  4 omega   -6.00   99.00   0.7000   36.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5061   77.0000   90.0000 150

  5 omega   75.00  103.00   0.7000   36.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5061  125.0000  -90.0000 40

  6 omega    6.00   31.90   0.7000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.9124 -128.0000   52.0000 37

  7 omega  -27.00   48.60   0.7000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.9124   30.0000  -19.0000 108

  8 omega  -72.50   50.00   0.7000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.9124   77.0000    0.0000 175

  9 omega   34.00   95.60   0.7000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       -0.7031  179.0000 -180.0000 88

 10 omega   34.00   95.60   0.7000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       -0.7031  179.0000   60.0000 88

 11 omega   -9.00  124.00   0.7000   36.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5061   77.0000 -120.0000 190

 12 omega  -29.00  119.40   0.7000   36.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5061   37.0000   60.0000 212

 13 omega   73.00  118.50   0.7000   36.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5061  125.0000  -30.0000 65

 14 omega   -9.00   64.50   0.7000   36.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5061   77.0000 -180.0000 105

 15 omega -115.00  -24.00   0.7000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.9124  134.0000   25.0000 130

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0092798000
_diffrn_orient_matrix_UB_12      0.0355936000
_diffrn_orient_matrix_UB_13      0.0012867000
_diffrn_orient_matrix_UB_21      -0.0653709000
_diffrn_orient_matrix_UB_22      0.0051606000
_diffrn_orient_matrix_UB_23      -0.0077168000
_diffrn_orient_matrix_UB_31      -0.0229904000
_diffrn_orient_matrix_UB_32      -0.0003265000
_diffrn_orient_matrix_UB_33      0.0183474000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) x-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            57060
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         31.75
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    1.700
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.958
_exptl_crystal_description       prism
_exptl_crystal_F_000             4220
_exptl_crystal_size_max          0.4232
_exptl_crystal_size_mid          0.3507
_exptl_crystal_size_min          0.1115
_refine_diff_density_max         1.505
_refine_diff_density_min         -1.243
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         11593
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0330
_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^)+(0.0386P)^2^+11.6640P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0812
_reflns_number_gt                9090
_reflns_number_total             11593
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202269x_si_002_8.cif
_cod_data_source_block           Compound_4_120K
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4328040