Synthesis and properties of novel heterocycle-fused TTF-type electron donors: bis(propylenethio)tetrathiafulvalene (BPT-TTF), bis(propyleneseleno)tetrathiafulvalene (BPS-TTF), and their tetraselenafulvalene analogues (BPT-TSF and BPS-TSF)
Jigami, Tetsuya; Kodani, Mie; Murakami, Satoshi; Takimiya, Kazuo; Aso, Yoshio; Otsubo, Tetsuo; Journal of Materials Chemistry 11 (2001) 1026–; doi:10.1039/b009700o

data_7204060
_publ_section_title
;
 Synthesis and properties of novel heterocycle-fused TTF-type electron
 donors: bis(propylenethio)tetrathiafulvalene (BPT-TTF),
 bis(propyleneseleno)tetrathiafulvalene (BPS-TTF), and their
 tetraselenafulvalene analogues (BPT-TSF and BPS-TSF)
;
_journal_issue                   4
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1026
_journal_paper_doi               10.1039/b009700o
_journal_volume                  11
_journal_year                    2001
_chemical_formula_sum            'C24 H24 Cl4 Fe S4 Se8'
_chemical_formula_weight         1270.03
_chemical_name_common            (BPT-TSF)2-FeCl4
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_date             'Tue Aug  9 21:32:19 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90.03(4)
_cell_angle_beta                 89.99(3)
_cell_angle_gamma                90.06(4)
_cell_formula_units_Z            4
_cell_length_a                   11.731(4)
_cell_length_b                   35.41(2)
_cell_length_c                   8.609(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.1
_cell_measurement_theta_min      14.3
_cell_volume                     3576(3)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w
_diffrn_orient_matrix_UB_11      0.05080
_diffrn_orient_matrix_UB_12      0.01870
_diffrn_orient_matrix_UB_13      -0.05287
_diffrn_orient_matrix_UB_21      -0.05930
_diffrn_orient_matrix_UB_22      0.02000
_diffrn_orient_matrix_UB_23      0.01390
_diffrn_orient_matrix_UB_31      0.03420
_diffrn_orient_matrix_UB_32      0.00700
_diffrn_orient_matrix_UB_33      0.10254
_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  0.000
_diffrn_reflns_av_sigmaI/netI    0.080
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4163
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        0.14
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.117
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.184
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2392.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.01
_refine_diff_density_min         -1.10
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   4.389
_refine_ls_matrix_type           full
_refine_ls_number_constraints    2
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2464
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.2650
_refine_ls_shift/su_mean         0.0050
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0550
_refine_ls_wR_factor_ref         0.0550
_reflns_number_gt                2464
_reflns_number_total             4163
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b009700o.txt
_cod_data_source_block           (7)4
_cod_depositor_comments
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The following automatic conversions were performed:
'_reflns_observed_expression' tag replaced with
'_reflns_threshold_expression' tag as specified in the replacement
file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_site_calc_flags'
tag replaced with '_atom_site_calc_flag' tag as specified in the
replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_type_scat_imag'
tag replaced with '_atom_type_scat_dispersion_imag' tag as specified
in the replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
;
_cod_original_cell_volume        3576(2)
_cod_original_sg_symbol_H-M      'P n m a      '
_cod_original_formula_sum        'C24 H24 Cl4 Fe S4 Se8 '
_cod_database_code               7204060