Effect of Included Guest Molecules on the Normal State Conductivity and Superconductivity of β''-(ET)4[(H3O)Ga(C2O4)3].G (G = Pyridine, Nitrobenzene)
Hiroki Akutsu; Akane Akutsu-Sato; Scott S. Turner; Delphine Le Pevelen; Peter Day; Vladimir Laukhin; Anne-Katrin Klehe; John Singleton; Derek A. Tocher; Michael R. Probert; Judith A. K. Howard; Journal of the American Chemical Society 124 (2002) 12430–12431; doi:10.1021/ja0273849

data_4115216
_publ_section_title
;
 Effect of Included Guest Molecules on the Normal State Conductivity and
 Superconductivity of \b''-(ET)4[(H3O)Ga(C2O4)3].G (G = Pyridine,
 Nitrobenzene)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12430
_journal_page_last               12431
_journal_paper_doi               10.1021/ja0273849
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         'C51 H40 Ga N O13 S32'
_chemical_formula_sum            'C51 H40 Ga N O13 S32'
_chemical_formula_weight         1970.48
_chemical_name_common
'bis-ethylene-dithiotetrathiafulvalene pyridine gallium salt'
_chemical_name_systematic
;
bis-ethylene-dithiotetrathiafulvalene pyridine gallium salt
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 92.760(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3605(9)
_cell_length_b                   19.9645(17)
_cell_length_c                   35.428(3)
_cell_measurement_reflns_used    3579
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      25.488
_cell_measurement_theta_min      2.228
_cell_volume                     7319.5(11)
_computing_cell_refinement       'SMART-NT V5.0 (Bruker, 1998)'
_computing_data_collection       'SMART-NT V5.0 (Bruker, 1998)'
_computing_data_reduction        'SMART-NT V5.0 (Bruker, 1998)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      290(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD 6K area detector'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_sigmaI/netI    0.1020
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            34778
_diffrn_reflns_theta_full        26.90
_diffrn_reflns_theta_max         26.90
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    1.349
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (G.M.Sheldrick, 1998)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_description       needle
_exptl_crystal_F_000             4000
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.793
_refine_diff_density_min         -1.109
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.840
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         7895
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.840
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_gt           0.0498
_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^)+(0.0643P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1358
_reflns_number_gt                3561
_reflns_number_total             7895
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0273849_s2_1.cif
_cod_data_source_block           compound_I_at_290K
_cod_original_cell_volume        7319.6(11)
_cod_database_code               4115216