The crystal structure and physical properties of β-(BDA-TTP)2FeCl4 [BDA-TTP = 2,5-bis(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; Chemical Communications  (2001) 2538–; doi:10.1039/b105264k

data_7114824
_publ_section_title
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 The crystal structure and physical properties of \b-(BDA-TTP)2FeCl4
 [BDA-TTP = 2,5-bis(1,3-dithian-2-ylidene)-1,3,4,6-tetrathiapentalene]
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_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              2538
_journal_paper_doi               10.1039/b105264k
_journal_year                    2001
_chemical_formula_sum            'C24 H24 Cl4 Fe S16'
_chemical_formula_weight         1023.07
_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'
_cell_angle_alpha                90
_cell_angle_beta                 91.17(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.452(7)
_cell_length_b                   38.72(1)
_cell_length_c                   7.731(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      16.6
_cell_measurement_theta_min      15.1
_cell_volume                     3727(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows'
_computing_publication_material  'teXsan for Windows'
_computing_structure_refinement  'teXsan for Windows'
_computing_structure_solution
;
SIR88 (Burla, et. al. 1989)
;
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       ?w-2?q
_diffrn_orient_matrix_UB_11      -0.05113
_diffrn_orient_matrix_UB_12      0.00493
_diffrn_orient_matrix_UB_13      0.09500
_diffrn_orient_matrix_UB_21      0.01896
_diffrn_orient_matrix_UB_22      0.02507
_diffrn_orient_matrix_UB_23      -0.00531
_diffrn_orient_matrix_UB_31      -0.05897
_diffrn_orient_matrix_UB_32      0.00376
_diffrn_orient_matrix_UB_33      -0.08767
_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  0.04421
_diffrn_reflns_av_sigmaI/netI    0.095
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9069
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.76
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        -0.19
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.609
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_type
;
?y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2072.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.54
_refine_ls_extinction_coef       no
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.289
_refine_ls_goodness_of_fit_ref   2.290
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     478
_refine_ls_number_reflns         4289
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.1500
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[?s^2^(Fo) + 0.00000|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0360
_reflns_number_gt                4289
_reflns_number_total             8692
_reflns_threshold_expression     I>3.00?s(I)
_cod_data_source_file            b105264k.txt
_cod_data_source_block           (BDA-TTP)2FeCl4
_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 Fe S16 '
_cod_database_code               7114824