#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:40:22 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180349 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/18/7201873.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7201873
loop_
_publ_author_name
'Shao, Xiangfeng'
'Nakano, Yoshiaki'
'Yamochi, Hideki'
'Dubrovskiy, Alexander D.'
'Otsuka, Akihiro'
'Murata, Tsuyoshi'
'Yoshida, Yukihiro'
'Saito, Gunzi'
'Koshihara, Shin-ya'
_publ_section_title
;
 Formation of two-dimensional metals by weak intermolecular
 interactions based on the asymmetric EDO-TTF derivatives
;
_journal_issue                   18
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2131
_journal_paper_doi               10.1039/b717621j
_journal_volume                  18
_journal_year                    2008
_chemical_formula_moiety         'C9 H8 B0.5 F2 O2 S4'
_chemical_formula_sum            'C18 H16 B F4 O4 S8'
_chemical_formula_weight         639.66
_chemical_name_common
;bis-4,5-ethylenedioxy-4'-methyltetrathiafulvalene-
tetrafluoroborate
;
_chemical_name_systematic
;
bis-4,5-ethylenedioxy-4'-methyltetrathiafulvalene-tetrafluoroborate
;
_chemical_temperature_decomposition 423
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.7520(17)
_cell_length_b                   12.3690(12)
_cell_length_c                   6.9690(8)
_cell_measurement_temperature    295(2)
_cell_volume                     2478.4(4)
_computing_cell_refinement       'SHELX97 (Sheldrick, 1997)'
_computing_data_collection       'SHELX97 (Sheldrick, 1997)'
_computing_data_reduction        'SHELX97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'Ortep-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR 2004'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 12.5
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Macscience DIP-2020K'
_diffrn_measurement_method       'flat imagine plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1351
_diffrn_reflns_theta_full        26.08
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'elongated plate'
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1351
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1304P)²+0.5208P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.1793
_reflns_number_gt                1010
_reflns_number_total             1351
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717621j.txt
_cod_data_source_block           (MeEDO-TTF)2BF4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room temperature' was changed
to '295(2)' - the room/ambient temperature average [293;298] in
Kelvins(K) was taken.

'_diffrn_ambient_temperature' value 'room
temperature' was changed to '295(2)' - the room/ambient temperature
average [293;298] in Kelvins(K) was taken.

'_chemical_melting_point'
tag was changed to '_chemical_temperature_decomposition' since the
value had been '423(decompose)'. The value '423(decompose)' was
changed to '423'.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'no' 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_sg_symbol_H-M      Cmcm
_cod_database_code               7201873
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x, y, z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
H6 H 0.083(2) 0.682(5) 0.2500 0.084(18) Uiso 1 2 d S . .
H92 H 0.045(2) 0.501(6) 0.2500 0.095(19) Uiso 1 2 d S . .
H91 H 0.070(2) 0.410(6) 0.379(9) 0.17(3) Uiso 1 1 d . . .
S1 S 0.16998(4) 0.46016(9) 0.2500 0.0532(4) Uani 1 2 d S . .
S2 S 0.16793(4) 0.69708(10) 0.2500 0.0607(5) Uani 1 2 d S . .
S3 S 0.28345(4) 0.46802(8) 0.2500 0.0525(4) Uani 1 2 d S . .
S4 S 0.27785(4) 0.70755(9) 0.2500 0.0585(4) Uani 1 2 d S . .
O1 O 0.37562(11) 0.4832(3) 0.2500 0.0641(9) Uani 1 2 d S . .
O2 O 0.37006(11) 0.7171(3) 0.2500 0.0664(10) Uani 1 2 d S . .
C1 C 0.20183(17) 0.5798(3) 0.2500 0.0509(10) Uani 1 2 d S . .
C2 C 0.24875(16) 0.5840(3) 0.2500 0.0481(10) Uani 1 2 d S . .
C3 C 0.33545(16) 0.5420(4) 0.2500 0.0551(11) Uani 1 2 d S . .
C4 C 0.33246(15) 0.6486(4) 0.2500 0.0557(11) Uani 1 2 d S . .
C5 C 0.11558(16) 0.5225(4) 0.2500 0.0608(12) Uani 1 2 d S . .
C6 C 0.11509(17) 0.6292(4) 0.2500 0.0640(13) Uani 1 2 d S . .
C7 C 0.4145(2) 0.5543(5) 0.2989(17) 0.074(4) Uani 0.50 1 d P . .
C8 C 0.4109(2) 0.6576(6) 0.3131(14) 0.086(4) Uani 0.50 1 d P . .
C9 C 0.0726(2) 0.4511(5) 0.2500 0.0755(16) Uani 1 2 d S . .
B B 0.5000 0.2846(9) 0.2500 0.149(8) Uani 1 4 d SD . .
F1 F 0.5416(3) 0.3194(8) 0.2500 0.131(6) Uani 0.50 2 d SPD . .
F2 F 0.5000 0.2161(14) 0.400(3) 0.293(12) Uani 0.50 2 d SPD . .
F3 F 0.5205(7) 0.3429(19) 0.376(3) 0.274(18) Uani 0.25 1 d PD . .
F4 F 0.5000 0.1815(11) 0.2500 0.43(4) Uani 0.50 4 d SPD . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
_geom_angle_publ_flag
C1 S1 C5 95.5(2) . . n
C6 S2 C1 95.0(2) . . n
C2 S3 C3 93.3(2) . . n
C4 S4 C2 93.8(2) . . n
C3 O1 C7 109.1(4) . . n
C3 O1 C7 109.1(4) . 10_556 n
C7 O1 C7 26.9(9) . 10_556 n
C4 O2 C8 108.9(4) . . n
C4 O2 C8 108.9(4) . 10_556 n
C8 O2 C8 35.2(8) . 10_556 n
C2 C1 S1 124.0(3) . . n
C2 C1 S2 121.7(3) . . n
S1 C1 S2 114.4(3) . . n
C1 C2 S4 120.9(3) . . n
C1 C2 S3 122.6(3) . . n
S4 C2 S3 116.5(3) . . n
C4 C3 O1 125.9(4) . . n
C4 C3 S3 117.7(3) . . n
O1 C3 S3 116.4(3) . . n
C3 C4 O2 124.4(4) . . n
C3 C4 S4 118.7(3) . . n
O2 C4 S4 117.0(3) . . n
C6 C5 C9 125.0(5) . . n
C6 C5 S1 116.9(4) . . n
C9 C5 S1 118.1(4) . . n
C5 C6 S2 118.3(4) . . n
C7 C7 C8 94.4(7) 10_556 . n
C7 C7 O1 76.5(5) 10_556 . n
C8 C7 O1 123.6(6) . . n
C7 C7 C8 58.7(5) 10_556 10_556 n
C8 C7 C8 35.7(8) . 10_556 n
O1 C7 C8 109.7(7) . 10_556 n
C8 C8 C7 85.6(7) 10_556 . n
C8 C8 O2 72.4(4) 10_556 . n
C7 C8 O2 123.0(7) . . n
C8 C8 C7 58.7(5) 10_556 10_556 n
C7 C8 C7 26.9(9) . 10_556 n
O2 C8 C7 109.2(6) . 10_556 n
F1 B F1 140.5(12) . 11_655 n
F1 B F4 109.8(6) . . n
F1 B F4 109.8(6) 11_655 . n
F1 B F3 51.5(10) . . n
F1 B F3 104.0(12) 11_655 . n
F4 B F3 124.2(13) . . n
F1 B F3 104.0(12) . 11_655 n
F1 B F3 51.5(10) 11_655 11_655 n
F4 B F3 124.2(13) . 11_655 n
F3 B F3 55(2) . 11_655 n
F1 B F3 104.0(12) . 4_655 n
F1 B F3 51.5(10) 11_655 4_655 n
F4 B F3 124.2(13) . 4_655 n
F3 B F3 112(3) . 4_655 n
F3 B F3 87(2) 11_655 4_655 n
F1 B F3 51.5(10) . 10_556 n
F1 B F3 104.0(12) 11_655 10_556 n
F4 B F3 124.2(13) . 10_556 n
F3 B F3 87(2) . 10_556 n
F3 B F3 112(3) 11_655 10_556 n
F3 B F3 55(2) 4_655 10_556 n
F1 B F2 102.3(4) . 10_556 n
F1 B F2 102.3(4) 11_655 10_556 n
F4 B F2 51.0(11) . 10_556 n
F3 B F2 152.6(10) . 10_556 n
F3 B F2 152.6(10) 11_655 10_556 n
F3 B F2 79.6(16) 4_655 10_556 n
F3 B F2 79.6(16) 10_556 10_556 n
F1 B F2 102.3(4) . . n
F1 B F2 102.3(4) 11_655 . n
F4 B F2 51.0(11) . . n
F3 B F2 79.6(16) . . n
F3 B F2 79.6(16) 11_655 . n
F3 B F2 152.6(10) 4_655 . n
F3 B F2 152.6(10) 10_556 . n
F2 B F2 102(2) 10_556 . n
F3 F1 F3 105(3) 10_556 . n
F3 F1 B 64.7(8) 10_556 . n
F3 F1 B 64.7(8) . . n
F4 F2 B 61.2(9) . . n
F4 F2 F3 105.2(11) . . n
B F2 F3 48.5(9) . . n
F4 F2 F3 105.2(11) . 11_655 n
B F2 F3 48.5(9) . 11_655 n
F3 F2 F3 41.0(15) . 11_655 n
F1 F3 F3 123.2(9) . 11_655 n
F1 F3 B 63.8(10) . . n
F3 F3 B 62.6(11) 11_655 . n
F1 F3 F2 91.5(15) . . n
F3 F3 F2 69.5(7) 11_655 . n
B F3 F2 51.9(9) . . n
F1 F3 F3 37.4(13) . 10_556 n
F3 F3 F3 90.000(2) 11_655 10_556 n
B F3 F3 46.6(12) . 10_556 n
F2 F3 F3 95.7(7) . 10_556 n
F2 F4 F2 135.5(19) . 10_556 n
F2 F4 B 67.7(9) . . n
F2 F4 B 67.7(9) 10_556 . n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.740(4) . y
S1 C5 1.744(5) . y
S2 C6 1.736(5) . y
S2 C1 1.748(4) . y
S3 C2 1.747(4) . y
S3 C3 1.753(5) . y
S4 C4 1.731(4) . y
S4 C2 1.742(4) . y
O1 C3 1.365(5) . n
O1 C7 1.464(7) . n
O1 C7 1.464(7) 10_556 n
O2 C4 1.374(5) . n
O2 C8 1.453(8) . n
O2 C8 1.453(8) 10_556 n
C1 C2 1.350(7) . y
C3 C4 1.321(7) . y
C5 C6 1.320(7) . y
C5 C9 1.518(7) . n
C7 C7 0.68(2) 10_556 n
C7 C8 1.286(9) . n
C7 C8 1.501(11) 10_556 n
C8 C8 0.880(19) 10_556 n
C8 C7 1.501(11) 10_556 n
B F1 1.272(9) . n
B F1 1.272(9) 11_655 n
B F4 1.275(14) . n
B F3 1.282(14) . n
B F3 1.282(14) 11_655 n
B F3 1.282(14) 4_655 n
B F3 1.282(14) 10_556 n
B F2 1.346(13) 10_556 n
B F2 1.346(13) . n
F1 F3 1.11(2) 10_556 n
F1 F3 1.11(2) . n
F2 F4 1.13(3) . n
F2 F3 1.68(3) . n
F2 F3 1.68(3) 11_655 n
F3 F3 1.18(4) 11_655 n
F3 F3 1.76(5) 10_556 n
F4 F2 1.13(3) 10_556 n
