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_7204059
_publ_section_title
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 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)
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_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 As F6 S4 Se8'
_chemical_formula_weight         1261.29
_chemical_name_common            (BPT-TSF)2AsF6
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Tue Aug  9 21:31:56 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                96.09(3)
_cell_angle_beta                 100.43(5)
_cell_angle_gamma                87.10(5)
_cell_formula_units_Z            1
_cell_length_a                   7.891(6)
_cell_length_b                   16.406(5)
_cell_length_c                   6.629(3)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.1
_cell_measurement_theta_min      14.9
_cell_volume                     838.8(8)
_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-2\q
_diffrn_orient_matrix_UB_11      -0.02657
_diffrn_orient_matrix_UB_12      -0.05895
_diffrn_orient_matrix_UB_13      -0.04244
_diffrn_orient_matrix_UB_21      -0.00037
_diffrn_orient_matrix_UB_22      0.00886
_diffrn_orient_matrix_UB_23      -0.14702
_diffrn_orient_matrix_UB_31      0.12615
_diffrn_orient_matrix_UB_32      -0.01441
_diffrn_orient_matrix_UB_33      0.01849
_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  0.012
_diffrn_reflns_av_sigmaI/netI    0.029
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4190
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        0.27
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.995
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             591.00
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.56
_refine_ls_extinction_coef       0.0027(5)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   3.303
_refine_ls_matrix_type           full
_refine_ls_number_constraints    2
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2892
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.0200
_refine_ls_shift/su_mean         0.0030
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00001|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0340
_refine_ls_wR_factor_ref         0.0340
_reflns_number_gt                2892
_reflns_number_total             3906
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b009700o.txt
_cod_data_source_block           (7)2AsF6
_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 
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_cod_database_code               7204059