Structural phase transition in quasi-one-dimensional conductors (BDTFP)2X(PhCl)0.5 (X = PF6 and AsF6) [BDTFP = 5,7-bis(1,3-dithiol-2-ylidene)-5,7-dihydrofuro[3,4-b]pyrazine; PhCl = chlorobenzene]
Uruichi, M.; Yakushi, K.; Shirahata, T.; Takahashi, K.; Mori, T.; Nakamura, T.; Journal of Materials Chemistry 12 (2002) 2696–; doi:10.1039/b202259c

data_7204390
_publ_section_title
;
 Structural phase transition in quasi-one-dimensional conductors
 (BDTFP)2X(PhCl)0.5 (X = PF6 and AsF6) [BDTFP =
 5,7-bis(1,3-dithiol-2-ylidene)-5,7-dihydrofuro[3,4-b]pyrazine; PhCl =
 chlorobenzene]
;
_journal_issue                   9
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2696
_journal_paper_doi               10.1039/b202259c
_journal_volume                  12
_journal_year                    2002
_chemical_formula_moiety         '4(C12 H6 N2 O S4), C6 H5 Cl, 2(F6 P)'
_chemical_formula_sum            'C54 H29 Cl F12 N8 O4 P2 S16'
_chemical_formula_weight         1692.22
_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             'Thu Dec 22 14:35:58 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                100.911(9)
_cell_angle_beta                 101.81(2)
_cell_angle_gamma                97.25(2)
_cell_formula_units_Z            1
_cell_length_a                   15.438(5)
_cell_length_b                   16.147(2)
_cell_length_c                   6.9811(8)
_cell_measurement_reflns_used    80
_cell_measurement_temperature    290.0
_cell_measurement_theta_max      25.5
_cell_volume                     1647.8(6)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SHELXS86
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.7226
_diffrn_measured_fraction_theta_max 0.7226
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4506
_diffrn_reflns_theta_full        25.57
_diffrn_reflns_theta_max         25.57
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             852.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.46
_refine_ls_extinction_coef       0.0223(4)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.656
_refine_ls_hydrogen_treatment    calc
_refine_ls_number_parameters     443
_refine_ls_number_reflns         2850
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          4.2515
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0502
_reflns_number_gt                2850
_reflns_number_total             1482
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            b202259c.txt
_cod_data_source_block           b2prt
_cod_original_cell_volume        1647.7(6)
_cod_original_sg_symbol_Hall     '-P 1         '
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C54 H29 Cl F12 N8 O4 P2 S16 '
_cod_database_code               7204390