#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/14/7111437.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7111437
loop_
_publ_author_name
'Kimura, Shinya'
'Maejima, Tomoko'
'Suzuki, Hideaki'
'Chiba, Ryoma'
'Mori, Hatsumi'
'Kawamoto, Tadashi'
'Mori, Takehiko'
'Moriyama, Hiroshi'
'Nishio, Yutaka'
'Kajita, Koji'
_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       ω-2θ
_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/[σ²(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>3.00σ(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
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,   -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_refinement_flags
_atom_site_adp_type
_atom_site_calc_flag
S(1) 1.0724(6) 0.2825(3) 0.2834(7) 0.066(2) 1.000 . Uani d
S(2) 0.9206(6) 0.3008(3) 0.6990(6) 0.056(1) 1.000 . Uani d
S(3) 0.8760(5) 0.4343(2) 0.1204(6) 0.047(1) 1.000 . Uani d
S(4) 0.7557(5) 0.4507(2) 0.4720(6) 0.043(1) 1.000 . Uani d
S(5) 0.6702(5) 0.5951(2) -0.1055(6) 0.044(1) 1.000 . Uani d
S(6) 0.5423(5) 0.6136(2) 0.2397(6) 0.044(1) 1.000 . Uani d
S(7) 0.5219(5) 0.7506(2) -0.3268(6) 0.047(1) 1.000 . Uani d
S(8) 0.3613(5) 0.7703(3) 0.0769(7) 0.055(1) 1.000 . Uani d
P(1) 1.0000 1.0000 0.0000 0.057(2) 1.000 S Uani d
F(1) 1.081(2) 0.913(1) 0.068(3) 0.174(9) 1.000 . Uani d
F(2) 0.928(2) 0.997(1) 0.180(2) 0.125(6) 1.000 . Uani d
F(3) 0.855(2) 0.954(1) -0.151(3) 0.151(7) 1.000 . Uani d
C(1) 1.075(2) 0.204(1) 0.478(3) 0.063(6) 1.000 . Uani d
C(2) 1.084(2) 0.239(1) 0.686(3) 0.072(6) 1.000 . Uani d
C(3) 0.943(2) 0.3588(9) 0.319(2) 0.039(4) 1.000 . Uani d
C(4) 0.885(2) 0.3676(9) 0.483(2) 0.039(4) 1.000 . Uani d
C(5) 0.751(2) 0.4884(9) 0.226(2) 0.037(4) 1.000 . Uani d
C(6) 0.665(2) 0.5564(9) 0.134(2) 0.038(4) 1.000 . Uani d
C(7) 0.549(2) 0.6840(7) -0.114(2) 0.038(4) 1.000 . Uani d
C(8) 0.488(2) 0.6899(9) 0.044(2) 0.038(4) 1.000 . Uani d
C(9) 0.380(2) 0.8300(9) -0.296(2) 0.043(4) 1.000 . Uani d
C(10) 0.412(2) 0.8574(9) -0.066(2) 0.040(4) 1.000 . Uani d
C(11) 0.385(3) 0.904(1) -0.432(3) 0.082(7) 1.000 . Uani d
C(12) 0.574(2) 0.891(1) 0.054(3) 0.053(5) 1.000 . Uani d
H(1) 0.9877 0.1706 0.4271 0.082 1.000 . Uiso c
H(2) 1.1678 0.1673 0.4940 0.082 1.000 . Uiso c
H(3) 1.1780 0.2754 0.7351 0.091 1.000 . Uiso c
H(4) 1.1055 0.1929 0.7843 0.091 1.000 . Uiso c
H(5) 0.2786 0.8069 -0.3527 0.054 1.000 . Uiso c
H(6) 0.3380 0.9035 -0.0696 0.047 1.000 . Uiso c
H(7) 0.3957 0.9560 -0.3564 0.091 1.000 . Uiso c
H(8) 0.4766 0.8971 -0.4772 0.091 1.000 . Uiso c
H(9) 0.2967 0.9060 -0.5545 0.091 1.000 . Uiso c
H(10) 0.5913 0.8950 0.2002 0.063 1.000 . Uiso c
H(11) 0.6518 0.8560 0.0284 0.063 1.000 . Uiso c
H(12) 0.5848 0.9486 0.0054 0.063 1.000 . Uiso c
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 24 0.002 0.002
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
H 0 24 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
P 0 1 0.090 0.095
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
S 0 16 0.110 0.124
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
F 0 6 0.014 0.010
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 2 0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(1) S(1) C(3) 102.2(6) . . . ?
C(2) S(2) C(4) 102.0(6) . . . ?
C(3) S(3) C(5) 96.6(5) . . . ?
C(4) S(4) C(5) 95.8(6) . . . ?
C(6) S(5) C(7) 95.9(5) . . . ?
C(6) S(6) C(8) 95.2(5) . . . ?
C(7) S(7) C(9) 102.7(5) . . . ?
C(8) S(8) C(10) 100.0(5) . . . ?
F(1) P(1) F(1) 180.00 . . . ?
F(1) P(1) F(2) 90.7(7) . . . ?
F(1) P(1) F(2) 89.3(7) . . . ?
F(1) P(1) F(3) 89.8(9) . . . ?
F(1) P(1) F(3) 90.2(9) . . . ?
F(1) P(1) F(2) 89.3(7) 2_775 2_775 2_775 ?
F(1) P(1) F(2) 90.7(7) 2_775 2_775 2_775 ?
F(1) P(1) F(3) 90.2(9) 2_775 2_775 2_775 ?
F(1) P(1) F(3) 89.8(9) 2_775 2_775 2_775 ?
F(2) P(1) F(2) 180.00 . . . ?
F(2) P(1) F(3) 90.1(7) . . . ?
F(2) P(1) F(3) 89.9(7) . . . ?
F(2) P(1) F(3) 89.9(7) 2_775 2_775 2_775 ?
F(2) P(1) F(3) 90.1(7) 2_775 2_775 2_775 ?
F(3) P(1) F(3) 180.0000(1) . . . ?
S(1) C(1) C(2) 115(1) . . . ?
S(1) C(1) H(1) 109.2 . . . no
S(1) C(1) H(2) 106.0 . . . no
C(2) C(1) H(1) 109.0 . . . no
C(2) C(1) H(2) 108.9 . . . no
H(1) C(1) H(2) 108.2 . . . no
S(2) C(2) C(1) 117(1) . . . ?
S(2) C(2) H(3) 108.4 . . . no
S(2) C(2) H(4) 110.6 . . . no
C(1) C(2) H(3) 106.9 . . . no
C(1) C(2) H(4) 108.7 . . . no
H(3) C(2) H(4) 104.7 . . . no
S(1) C(3) S(3) 115.8(6) . . . ?
S(1) C(3) C(4) 128.8(9) . . . ?
S(3) C(3) C(4) 115.5(9) . . . ?
S(2) C(4) S(4) 115.0(6) . . . ?
S(2) C(4) C(3) 127(1) . . . ?
S(4) C(4) C(3) 117.7(9) . . . ?
S(3) C(5) S(4) 114.3(7) . . . ?
S(3) C(5) C(6) 122.8(8) . . . ?
S(4) C(5) C(6) 122.8(8) . . . ?
S(5) C(6) S(6) 114.5(7) . . . ?
S(5) C(6) C(5) 121.6(8) . . . ?
S(6) C(6) C(5) 123.9(8) . . . ?
S(5) C(7) S(7) 114.7(6) . . . ?
S(5) C(7) C(8) 115.6(8) . . . ?
S(7) C(7) C(8) 129.7(8) . . . ?
S(6) C(8) S(8) 115.1(6) . . . ?
S(6) C(8) C(7) 118.6(8) . . . ?
S(8) C(8) C(7) 126.3(8) . . . ?
S(7) C(9) C(10) 112.8(8) . . . ?
S(7) C(9) C(11) 106.5(9) . . . ?
S(7) C(9) H(5) 108.7 . . . no
C(10) C(9) C(11) 112(1) . . . ?
C(10) C(9) H(5) 110.4 . . . no
C(11) C(9) H(5) 106.3 . . . no
S(8) C(10) C(9) 109.3(9) . . . ?
S(8) C(10) C(12) 111.0(9) . . . ?
S(8) C(10) H(6) 105.7 . . . no
C(9) C(10) C(12) 117(1) . . . ?
C(9) C(10) H(6) 106.0 . . . no
C(12) C(10) H(6) 106.7 . . . no
C(9) C(11) H(7) 110.9 . . . no
C(9) C(11) H(8) 108.2 . . . no
C(9) C(11) H(9) 111.3 . . . no
H(7) C(11) H(8) 107.5 . . . no
H(7) C(11) H(9) 111.5 . . . no
H(8) C(11) H(9) 107.3 . . . no
C(10) C(12) H(10) 111.8 . . . no
C(10) C(12) H(11) 110.3 . . . no
C(10) C(12) H(12) 110.0 . . . no
H(10) C(12) H(11) 109.7 . . . no
H(10) C(12) H(12) 107.8 . . . no
H(11) C(12) H(12) 107.0 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S(1) C(1) 1.80(1) ?
S(1) C(3) 1.73(1) ?
S(2) C(2) 1.78(1) ?
S(2) C(4) 1.74(1) ?
S(3) C(3) 1.74(1) ?
S(3) C(5) 1.73(1) ?
S(4) C(4) 1.72(1) ?
S(4) C(5) 1.75(1) ?
S(5) C(6) 1.75(1) ?
S(5) C(7) 1.75(1) ?
S(6) C(6) 1.74(1) ?
S(6) C(8) 1.73(1) ?
S(7) C(7) 1.73(1) ?
S(7) C(9) 1.84(1) ?
S(8) C(8) 1.76(1) ?
S(8) C(10) 1.83(1) ?
P(1) F(1) 1.53(1) ?
P(1) F(1) 1.53(1) ?
P(1) F(2) 1.555(9) ?
P(1) F(2) 1.555(9) ?
P(1) F(3) 1.56(1) ?
P(1) F(3) 1.56(1) ?
C(1) C(2) 1.47(2) ?
C(1) H(1) 0.92 no
C(1) H(2) 0.99 no
C(2) H(3) 1.00 no
C(2) H(4) 0.96 no
C(3) C(4) 1.38(1) ?
C(5) C(6) 1.34(1) ?
C(7) C(8) 1.35(1) ?
C(9) C(10) 1.53(2) ?
C(9) C(11) 1.51(2) ?
C(9) H(5) 0.95 no
C(10) C(12) 1.53(2) ?
C(10) H(6) 0.97 no
C(11) H(7) 0.94 no
C(11) H(8) 0.99 no
C(11) H(9) 0.94 no
C(12) H(10) 0.94 no
C(12) H(11) 0.95 no
C(12) H(12) 0.98 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
S(1) S(5) 3.566(5) 2_765 no
S(2) H(5) 2.9627 2_665 no
S(2) S(8) 3.585(5) 2_666 no
S(8) F(1) 3.35(1) 1_455 no
F(1) H(9) 2.6539 1_656 no
F(1) H(6) 2.7917 1_655 no
F(1) H(4) 2.8125 2_766 no
F(1) C(10) 3.51(2) 1_655 no
F(1) C(2) 3.54(2) 2_766 no
F(1) C(11) 3.58(3) 1_656 no
F(2) H(6) 2.7461 2_675 no
F(2) H(4) 3.0215 2_766 no
F(2) C(12) 3.50(2) . no
F(3) H(2) 2.9207 2_765 no
F(3) H(11) 2.9763 . no
F(3) H(9) 2.9777 2_674 no
F(3) H(12) 2.9829 . no
F(3) C(12) 3.45(2) . no
F(3) C(1) 3.47(2) 2_765 no
C(1) H(5) 3.0561 2_665 no
C(2) H(11) 2.9302 2_766 no
C(6) H(3) 2.9997 2_766 no
C(6) C(6) 3.46(3) 2_665 no
C(7) H(3) 2.9867 2_766 no
C(8) H(3) 2.9652 2_766 no
C(10) H(12) 3.0569 2_675 no
C(12) H(12) 2.8307 2_675 no
C(12) H(4) 3.0432 2_766 no
H(1) H(5) 2.3303 2_665 no
H(2) H(10) 2.6440 2_766 no
H(4) H(11) 2.2765 2_766 no
H(6) H(12) 2.4239 2_675 no
H(7) H(10) 2.5319 2_675 no
H(12) H(12) 2.1936 2_675 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
S(1) C(1) C(2) S(2) 66(2) no
S(1) C(3) S(3) C(5) 177.6(8) no
S(1) C(3) C(4) S(2) -3(2) no
S(1) C(3) C(4) S(4) -179.6(8) no
S(2) C(4) S(4) C(5) -175.2(7) no
S(2) C(4) C(3) S(3) 176.8(7) no
S(3) C(3) S(1) C(1) -166.3(8) no
S(3) C(3) C(4) S(4) -0(1) no
S(3) C(5) S(4) C(4) -3.3(8) no
S(3) C(5) C(6) S(5) 1(2) no
S(3) C(5) C(6) S(6) -178.4(7) no
S(4) C(4) S(2) C(2) -168.8(9) no
S(4) C(5) S(3) C(3) 3.3(8) no
S(4) C(5) C(6) S(5) 177.1(7) no
S(4) C(5) C(6) S(6) -2(2) no
S(5) C(6) S(6) C(8) -2.8(8) no
S(5) C(7) S(7) C(9) 175.9(7) no
S(5) C(7) C(8) S(6) 3(2) no
S(5) C(7) C(8) S(8) -179.1(8) no
S(6) C(6) S(5) C(7) 3.9(8) no
S(6) C(8) S(8) C(10) 153.2(7) no
S(6) C(8) C(7) S(7) -178.3(8) no
S(7) C(7) S(5) C(6) 176.9(8) no
S(7) C(7) C(8) S(8) -0(2) no
S(7) C(9) C(10) S(8) -73(1) no
S(7) C(9) C(10) C(12) 55(1) no
S(8) C(8) S(6) C(6) -178.4(8) no
S(8) C(10) C(9) C(11) 167(1) no
C(1) S(1) C(3) C(4) 13(2) no
C(1) C(2) S(2) C(4) -46(1) no
C(2) S(2) C(4) C(3) 14(1) no
C(2) C(1) S(1) C(3) -44(1) no
C(3) S(3) C(5) C(6) 180(1) no
C(3) C(4) S(4) C(5) 2(1) no
C(4) S(4) C(5) C(6) -180(1) no
C(4) C(3) S(3) C(5) -2(1) no
C(5) C(6) S(5) C(7) -176(1) no
C(5) C(6) S(6) C(8) 177(1) no
C(6) S(5) C(7) C(8) -4(1) no
C(6) S(6) C(8) C(7) 0(1) no
C(7) S(7) C(9) C(10) 41(1) no
C(7) S(7) C(9) C(11) 164(1) no
C(7) C(8) S(8) C(10) -25(1) no
C(8) S(8) C(10) C(9) 60.2(9) no
C(8) S(8) C(10) C(12) -70.8(9) no
C(8) C(7) S(7) C(9) -3(1) no
C(11) C(9) C(10) C(12) -65(2) no
