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_7114825
_publ_section_title
;
 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]
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              2538
_journal_paper_doi               10.1039/b105264k
_journal_year                    2001
_chemical_formula_sum            'C42 H41 Cl5 Fe S24'
_chemical_formula_weight         1548.34
_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                 92.05(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.780(3)
_cell_length_b                   35.61(3)
_cell_length_c                   8.843(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    295
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     3078(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_publication_material
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_structure_refinement
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1994)
;
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Rigaku RAXISII'
_diffrn_radiation_detector       'Imaging Plate'
_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  0.00000
_diffrn_reflns_av_sigmaI/netI    0.047
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2717
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         19.94
_diffrn_reflns_theta_min         1.14
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.309
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_meas      ?
_exptl_crystal_description       black
_exptl_crystal_F_000             1576.00
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.61
_refine_ls_extinction_coef       0.00000177(1)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   5.196
_refine_ls_goodness_of_fit_ref   5.200
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     649
_refine_ls_number_reflns         2592
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          1.2300
_refine_ls_shift/su_mean         0.0673
_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         0.0460
_reflns_number_gt                2592
_reflns_number_total             2717
_reflns_threshold_expression     I>3.00?s(I)
_cod_data_source_file            b105264k.txt
_cod_data_source_block           (BDA-TTP)3FeCl4(PhCl)
_cod_depositor_comments
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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        3078(2)
_cod_original_sg_symbol_H-M      'P 21       '
_cod_original_formula_sum        'C42 H41 Cl5 Fe S24 '
_cod_database_code               7114825