A new organic superconductor ?-(meso-DMBEDT-TTF)2PF6
Kimura, Shinya; Maejima, Tomoko; Suzuki, Hideaki; Chiba, Ryoma; Mori, Hatsumi; Kawamoto, Tadashi; Mori, Takehiko; Moriyama, Hiroshi; Nishio, Yutaka; Kajita, Koji; Chemical Communications  (2004) 2454–2455; doi:10.1039/b409631b

data_7111437
_publ_section_title
;
 A new organic superconductor ?-(meso-DMBEDT-TTF)2PF6
;
_journal_issue                   21
_journal_name_full               'Chemical Communications'
_journal_page_first              2454
_journal_page_last               2455
_journal_paper_doi               10.1039/b409631b
_journal_year                    2004
_chemical_formula_sum            'C24 H24 F6 P S16'
_chemical_formula_weight         970.38
_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'
_cell_angle_alpha                90.84(5)
_cell_angle_beta                 109.37(5)
_cell_angle_gamma                88.87(6)
_cell_formula_units_Z            1
_cell_length_a                   9.115(8)
_cell_length_b                   15.649(8)
_cell_length_c                   6.737(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      17.2
_cell_measurement_theta_min      15.0
_cell_volume                     906.4(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows version 1.06'
_computing_publication_material  'teXsan for Windows version 1.06'
_computing_structure_refinement  'teXsan for Windows version 1.06'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1994)
;
_diffrn_ambient_temperature      298.2
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.11209
_diffrn_orient_matrix_UB_12      0.00114
_diffrn_orient_matrix_UB_13      0.08960
_diffrn_orient_matrix_UB_21      -0.00519
_diffrn_orient_matrix_UB_22      -0.06120
_diffrn_orient_matrix_UB_23      0.03749
_diffrn_orient_matrix_UB_31      0.03056
_diffrn_orient_matrix_UB_32      -0.01841
_diffrn_orient_matrix_UB_33      -0.12379
_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  0.15880
_diffrn_reflns_av_sigmaI/netI    0.163
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5687
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        -0.31
_diffrn_standards_interval_count 150
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.050
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             493.00
_exptl_crystal_size_max          0.88
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.70
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.672
_refine_ls_goodness_of_fit_ref   0.670
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     214
_refine_ls_number_reflns         1422
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0730
_refine_ls_shift/su_max          0.0100
_refine_ls_shift/su_mean         0.0026
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.02244|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0960
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                1422
_reflns_number_total             5274
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            b409631bsup1.cif
_cod_data_source_block           b-(meso-DMBEDT-TTF)2PF6
_cod_depositor_comments
;
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        906(1)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C24 H24 F6 P S16 '
_cod_database_code               7111437