Optical properties and metal‒insulator transitions in organic metals (BEDT-ATD)2X(solvent) (X = PF6, AsF6, BF4; solvent = THF, DHF, DO) [BEDT-ATD = 4,11-bis(4',5'-ethylenedithio-1',3'-dithiol-2'-ylidene)-4,11-dihydroanthra[2,3-c][1,2,5]thiadiazole]
Uruichi, Mikio; Yakushi, Kyuya; Yamashita, Yoshiro; Journal of Materials Chemistry 10 (2000) 2716–; doi:10.1039/b002904l

data_7204928
_publ_contact_author
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    ENTER NAME
 ENTER ADDRESS
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_publ_section_title
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 Optical properties and metal--insulator transitions in organic metals
 (BEDT-ATD)2X(solvent) (X = PF6, AsF6, BF4; solvent = THF, DHF, DO)
 [BEDT-ATD =
 4,11-bis(4',5'-ethylenedithio-1',3'-dithiol-2'-ylidene)-4,11-dihydroanthra[2,3-c][1,2,5]thiadiazole]
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_journal_issue                   12
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2716
_journal_paper_doi               10.1039/b002904l
_journal_volume                  10
_journal_year                    2000
_chemical_formula_sum            'C52 H36 F6 N4 O P S18'
_chemical_formula_weight         1454.93
_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'
_audit_creation_date             'Mon Dec  7 16:41:30 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 103.709(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   27.665(2)
_cell_length_b                   7.781(2)
_cell_length_c                   13.3065(7)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     2782.8(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      100.0
_diffrn_measurement_device       'Rigaku RAXISII'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_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  0.00
_diffrn_reflns_av_sigmaI/netI    0.085
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4667
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1482.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.96
_refine_ls_extinction_coef       0.023(1)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   2.812
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     377
_refine_ls_number_reflns         3738
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0752
_refine_ls_shift/esd_max         7.8558
_refine_ls_shift/esd_mean        0.2766
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00014|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0929
_reflns_number_observed          3738
_reflns_number_total             4667
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            b002904l.txt
_cod_data_source_block           (BEDT-ATD)2PF6(THF),100K
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00014|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00014|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2782.9299
_cod_original_sg_symbol_H-M      'P 21/a     '
_cod_original_formula_sum        'C52 H36 F6 N4 O P S18 '
_cod_database_code               7204928