Chemical Control of Electrical Properties and Phase Diagram of a Series of λ-Type BETS Superconductors, λ-(BETS)2GaBrxCl4-x
Hisashi Tanaka; Akiko Kobayashi; Akane Sato; Hiroki Akutsu; Hayao Kobayashi; Journal of the American Chemical Society 121 (1999) 760–768; doi:10.1021/ja9827806

data_4116290
_publ_contact_author
;
    Hisashi Tanaka
    Department of Chemistry School of Science The University of Tokyo
    Hongo Bunkyo-ku Tokyo 113-0033
;
_publ_contact_author_email       ' hisashi@chem.s.u-tokyo.ac.jp '
_publ_contact_author_fax         ' 03-3814-2627 '
_publ_contact_author_phone       ' 03-3812-2111(ex.7626) '
_publ_section_title
;
 Chemical Control of Electrical Properties and Phase Diagram of a Series
 of \l-Type BETS Superconductors, \l-(BETS)2GaBrxCl4-x
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              760
_journal_page_last               768
_journal_paper_doi               10.1021/ja9827806
_journal_volume                  121
_journal_year                    1999
_chemical_compound_source        'electrochemical oxidation'
_chemical_formula_sum            'C20 H16 Br2 Cl2 Ga S8 Se8'
_chemical_formula_weight         1444.94
_chemical_name_common            lambda-(BETS)2GaBr2.0Cl2.0
_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'
_audit_creation_date             'Wed Jul  8 12:07:26 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                98.40(2)
_cell_angle_beta                 96.53(2)
_cell_angle_gamma                112.44(1)
_cell_formula_units_Z            2
_cell_length_a                   16.347(3)
_cell_length_b                   18.661(4)
_cell_length_c                   6.621(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.8
_cell_volume                     1814.8(6)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_molecular_graphics    ORTEP
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.05816
_diffrn_orient_matrix_UB_12      0.00431
_diffrn_orient_matrix_UB_13      -0.04495
_diffrn_orient_matrix_UB_21      0.03261
_diffrn_orient_matrix_UB_22      0.05885
_diffrn_orient_matrix_UB_23      0.02209
_diffrn_orient_matrix_UB_31      0.00949
_diffrn_orient_matrix_UB_32      -0.00539
_diffrn_orient_matrix_UB_33      -0.14706
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_sigmaI/netI    0.111
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9077
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        -1.99
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.615
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.644
_exptl_crystal_description       needle
_exptl_crystal_F_000             1342.00
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.75
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.764
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     374
_refine_ls_number_reflns         3578
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0439
_refine_ls_shift/su_max          0.0640
_refine_ls_shift/su_mean         0.0090
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0279
_reflns_number_observed          3578
_reflns_number_total             8357
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ja9827806_1.cif
_cod_data_source_block           lambda-BETS2GaBr2.0Cl2.0-293K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00002|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1814.8(7)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4116290