A new organic superconductor, β-(BDA-TTP)2GaCl4 [BDA-TTP = 2,5-(1,3-dithian-2-ylidene)-1,3,4,6-tetrathiapentalene]
Yamada, Jun-ichi; Toita, Takashi; Akutsu, Hiroki; Nakatsuji, Shin'ichi; Nishikawa, Hiroyuki; Ikemoto, Isao; Kikuchi, Koichi; Choi, Eun S.; Graf, David; Brooks, James S.; Chemical Communications (Cambridge, United Kingdom)  (2003) 2230–2231; doi:10.1039/b306314c

data_7113841
_publ_section_title
;
 A new organic superconductor, \b-(BDA-TTP)2GaCl4 [BDA-TTP =
 2,5-(1,3-dithian-2-ylidene)-1,3,4,6-tetrathiapentalene]
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   17
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2230
_journal_page_last               2231
_journal_paper_doi               10.1039/b306314c
_journal_year                    2003
_chemical_compound_source        'synthesized by the authors'
_chemical_formula_moiety         '2(C12 H12 S8), (Ga Cl4)'
_chemical_formula_sum            'C24 H24 Cl4 Ga S16'
_chemical_formula_weight         1036.95
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             2003-05-15
_audit_creation_method           'by teXsan for Windows v1.06'
_cell_angle_alpha                90
_cell_angle_beta                 91.1990(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4693(11)
_cell_length_b                   38.768(5)
_cell_length_c                   7.7351(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    298
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     3738.4(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows version 1.06'
_computing_publication_material  'teXsan for Windows version 1.06'
_computing_structure_refinement  'CRYSTALS (Watkin et al 2001)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1994)
;
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       'Rigaku AFC7'
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'Quantum CCD'
_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  0.051
_diffrn_reflns_av_sigmaI/netI    0.020
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8487
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        24.473
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         0.52
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.937
_exptl_absorpt_correction_T_max  1.130
_exptl_absorpt_correction_T_min  0.501
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
HIGASHI, T. (1995). Abscor - Empirical Absorption Correction,
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'elongated plate'
_exptl_crystal_F_000             2092.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.525
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.1052
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     478
_refine_ls_number_reflns         5603
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.001226
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method = Prince modified Chebychev polynomial, (Watkin, 1994)
W = [weight] * [1-(deltaF/6*sigmaF)^2]^2

4.69 -0.513 2.80
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0638
_refine_ls_wR_factor_ref         0.0534
_reflns_number_gt                5603
_reflns_number_total             8344
_reflns_threshold_expression     I>3.00\s(I)
_cod_duplicate_entry             7103887
_cod_data_source_file            b306314c.txt
_cod_data_source_block           (BDA-TTP)2GaCl4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/a     '
_cod_original_formula_sum        'C24 H24 Cl4 Ga S16 '
_cod_database_code               7113841