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_4115217
_publ_contact_author_name        'David Watkin'
_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         ' C52 H24 Ga1 O13 S32 '
_chemical_formula_sum            'C52 H24 Ga O13 S32'
_chemical_formula_weight         1952.39
_chemical_name_systematic
;
bis-ethylene-dithiotetrathiafulvalene pyridine gallium salt
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 93.3665(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2588(1)
_cell_length_b                   19.7015(1)
_cell_length_c                   34.9512(3)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    120
_cell_measurement_theta_max      34
_cell_measurement_theta_min      2
_cell_volume                     7051.93(10)
_computing_cell_refinement
;
 Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
 COLLECT (Nonius BV, 1997)
;
_computing_data_reduction
;
 Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics
;
 CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
 CRYSTALS (Watkin et al 2001)
;
_computing_structure_refinement
;
 CRYSTALS (Watkin et al 2001)
;
_computing_structure_solution
;
 SIR97 (Altomare et al, 1999)
;
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type
;
Enraf Nonius Kappa CCD
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            18650
_diffrn_reflns_theta_max         32.05
_diffrn_reflns_theta_min         4.08
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.399
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' black '
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             3947.308
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.27
_refine_diff_density_min         -1.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.1752
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     873
_refine_ls_number_reflns         9913
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.024202
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 4 parameters, Carruthers & Watkin , 1979,
 1.25    -.144    0.740    -.149E-01
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0506
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              29
_reflns_limit_k_min              0
_reflns_limit_l_max              52
_reflns_limit_l_min              0
_reflns_number_gt                9913
_reflns_number_total             11758
_reflns_threshold_expression     >2.00\s(I)
_cod_data_source_file            ja0273849_s2_2.cif
_cod_data_source_block           Compound_I_at_120K
_cod_original_cell_volume        7051.9
_cod_original_sg_symbol_H-M      'C 1 2 1 '
_cod_original_formula_sum        ' C52 H24 Ga1 O13 S32 '
_cod_database_code               4115217