The first molecular superconductor based on BEDT-TTF radical cation salt with paramagnetic tris(oxalato)ruthenate anion
Prokhorova, Tatiana G.; Zorina, Leokadiya V.; Simonov, Sergey V.; Zverev, Vladimir N.; Canadell, Enric; Shibaeva, Rimma P.; Yagubskii, Eduard B.; CrystEngComm 15 (2013) 7048–; doi:10.1039/c3ce40919h

data_7210409
_publ_section_title
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 The first molecular superconductor based on BEDT-TTF radical cation salt
 with paramagnetic tris(oxalato)ruthenate anion
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              7048
_journal_paper_doi               10.1039/c3ce40919h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety
'4(C10 H8 S8), C6 Ru O12, C6 H5 Br, K0.81, 0.19(H3 O)'
_chemical_formula_sum            'C52 H37.57 Br K0.81 O12.19 Ru S32'
_chemical_formula_weight         2096.00
_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                 93.483(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2882(5)
_cell_length_b                   19.9728(11)
_cell_length_c                   35.485(2)
_cell_measurement_reflns_used    10688
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.2483
_cell_measurement_theta_min      1.7213
_cell_volume                     7278.1(7)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_molecular_graphics    'DIAMOND 3.1 (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4752
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            38027
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         32.32
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.788
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4214
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.541
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         12106
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0357P)^2^+14.1632P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                10051
_reflns_number_total             12106
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3ce40919h.txt
_cod_data_source_block           1-sample1-RT
_cod_original_cell_volume        7278.2(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7210409