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_7113842
_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         '3(C12 H12 S8), (Ga Cl4), (C6 H5 Cl)'
_chemical_formula_sum            'C42 H41 Cl5 Ga S24'
_chemical_formula_weight         1562.21
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.12(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.7552(9)
_cell_length_b                   35.599(4)
_cell_length_c                   8.840(2)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.8
_cell_volume                     3067.8(8)
_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  'teXsan for Windows version 1.06'
_computing_structure_solution
;
isomorphous replacement method from (BDT-TTP)~3~FeCl~4~PhCl
;
_diffrn_ambient_temperature      298.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w
_diffrn_orient_matrix_UB_11      0.08843
_diffrn_orient_matrix_UB_12      -0.00865
_diffrn_orient_matrix_UB_13      0.04914
_diffrn_orient_matrix_UB_21      -0.00957
_diffrn_orient_matrix_UB_22      -0.02464
_diffrn_orient_matrix_UB_23      -0.05366
_diffrn_orient_matrix_UB_31      0.05109
_diffrn_orient_matrix_UB_32      0.01035
_diffrn_orient_matrix_UB_33      -0.08671
_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  0.02220
_diffrn_reflns_av_sigmaI/netI    0.090
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7639
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        -0.83
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.516
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North,Phillips & Matthews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'elongated plate'
_exptl_crystal_F_000             1586.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.81
_refine_diff_density_min         -0.66
_refine_ls_abs_structure_details 'refine Flack parameter'
_refine_ls_abs_structure_Flack   0.158(1)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.633
_refine_ls_goodness_of_fit_ref   1.630
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     601
_refine_ls_number_reflns         5465
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00016|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0540
_refine_ls_wR_factor_ref         0.0540
_reflns_number_gt                5465
_reflns_number_total             7508
_reflns_threshold_expression     I>1.00\s(I)
_cod_duplicate_entry             7103888
_cod_data_source_file            b306314c.txt
_cod_data_source_block           BDATTP3GaCl4PhCl_
_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_cell_volume        3067.9(6)
_cod_original_sg_symbol_H-M      'P 21       '
_cod_original_formula_sum        'C42 H41 Cl5 Ga S24 '
_cod_database_code               7113842