Enhanced Critical Temperature in a Dual-Layered Molecular Superconductor
John A. Schlueter; Leonore Wiehl; Hyunsoo Park; Mariano de Souza; Michael Lang; Hyun-Joo Koo; Myung-Hwan Whangbo; Journal of the American Chemical Society 132 (2010) 16308–16310; doi:10.1021/ja105854m

data_4103531
_publ_contact_author_address
;
Materials Science Division
Argonne National Laboratory
9700 S. Cass Ave.
Argonne, IL 60439
;
_publ_contact_author_email       jaschlueter@anl.gov
_publ_contact_author_fax         630-252-9151
_publ_contact_author_name        'John A. Schlueter'
_publ_contact_author_phone       630-252-3588
_publ_section_title
;
 Enhanced Critical Temperature in a Dual-Layered Molecular Superconductor
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16308
_journal_page_last               16310
_journal_paper_doi               10.1021/ja105854m
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C4 Ag F12, 2(C10 H8 S8), C2 H3 Cl3 '
_chemical_formula_sum            'C26 H19 Ag Cl3 F12 S16'
_chemical_formula_weight         1286.59
_chemical_name_common
;
Bis(ethylenedithio)tetrathiafulvalene tetrakis(trifluoromethyl)argentate(III)
1,1,2-trichloroethane 
;
_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
_audit_creation_method           'manual editing of SHELXL-97 cif file'
_cell_angle_alpha                90.220(4)
_cell_angle_beta                 91.244(5)
_cell_angle_gamma                90.444(5)
_cell_formula_units_Z            4
_cell_length_a                   8.4136(6)
_cell_length_b                   13.2172(7)
_cell_length_c                   37.7991(16)
_cell_measurement_reflns_used    26521
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      23.43
_cell_measurement_theta_min      9.18
_cell_volume                     4202.3(4)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 15.9682
_diffrn_measured_fraction_theta_full 0.689
_diffrn_measured_fraction_theta_max 0.689
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur3, Sapphire3 CCD'
_diffrn_measurement_method       'phi and omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            26521
_diffrn_reflns_theta_full        23.43
_diffrn_reflns_theta_max         23.43
_diffrn_reflns_theta_min         9.18
_exptl_absorpt_coefficient_mu    1.545
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
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    2.034
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2548
_exptl_crystal_size_max          0.4933
_exptl_crystal_size_mid          0.0829
_exptl_crystal_size_min          0.0352
_refine_diff_density_max         2.336
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         8521
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0266P)^2^+54.5857P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1335
_reflns_number_gt                7164
_reflns_number_total             8521
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja105854m_si_002.cif
_cod_data_source_block           ka(ET)2[Ag(CF3)4](TCE)
_cod_database_code               4103531