#------------------------------------------------------------------------------
#$Date: 2016-03-05 12:35:44 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177895 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/51/7055192.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_7055192
loop_
_publ_author_name
'Mamada, Masashi'
'Fujita, Harunori'
'Kakita, Kazuaki'
'Shima, Hidetaka'
'Yoneda, Yasuhiro'
'Tanaka, Yasuhiro'
'Tokito, Shizuo'
_publ_section_title
;
 Crystal structure and modeled charge carrier mobility of
 benzobis(thiadiazole) derivatives
;
_journal_issue                   2
_journal_name_full               'New J. Chem.'
_journal_page_first              1403
_journal_paper_doi               10.1039/C5NJ02302E
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C28 H12 F6 N4 O2 S4'
_chemical_formula_sum            'C28 H12 F6 N4 O2 S4'
_chemical_formula_weight         678.66
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-16 deposited with the CCDC.
2015-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.19(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   40.73(7)
_cell_length_b                   9.045(15)
_cell_length_c                   7.129(12)
_cell_measurement_reflns_used    2046
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.0
_cell_volume                     2616(8)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita, Kabuto et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD area detector'
_diffrn_measurement_method       ω
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1190
_diffrn_reflns_av_sigmaI/netI    0.0961
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            12157
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.111
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.1696
_refine_ls_R_factor_gt           0.1264
_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)+(0.1212P)²+66.6524P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2980
_refine_ls_wR_factor_ref         0.3288
_reflns_number_gt                1642
_reflns_number_total             2431
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj02302e2.cif
_cod_data_source_block           4-pOCF3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7055189--7055194.cif.
;
_cod_database_code               7055192
loop_
_symmetry_equiv_pos_as_xyz
'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, -y, -z'
'x, -y, 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
S1 S 0.03178(6) 0.6446(3) 0.0656(4) 0.0368(7) Uani 1 1 d .
N1 N 0.04975(19) 0.8013(9) 0.1064(11) 0.0283(18) Uani 1 1 d .
C1 C 0.0269(2) 0.9086(10) 0.0588(12) 0.024(2) Uani 1 1 d .
C2 C -0.0053(2) 0.8464(10) -0.0131(13) 0.027(2) Uani 1 1 d .
N2 N -0.00514(19) 0.6939(9) -0.0132(12) 0.0301(18) Uani 1 1 d .
C3 C 0.0334(2) 1.0635(11) 0.0735(12) 0.029(2) Uani 1 1 d .
S2 S 0.07477(6) 1.3140(3) 0.1261(4) 0.0310(7) Uani 1 1 d .
C4 C 0.0651(2) 1.1252(11) 0.1429(12) 0.026(2) Uani 1 1 d .
C5 C 0.0925(2) 1.0487(11) 0.2362(13) 0.031(2) Uani 1 1 d .
H5 H 0.0925 0.9457 0.2618 0.037 Uiso 1 1 calc R
C6 C 0.1195(2) 1.1419(11) 0.2863(14) 0.032(2) Uani 1 1 d .
H6 H 0.1395 1.1071 0.3495 0.039 Uiso 1 1 calc R
C7 C 0.1144(2) 1.2888(11) 0.2360(13) 0.028(2) Uani 1 1 d .
C8 C 0.1370(2) 1.4177(11) 0.2682(12) 0.030(2) Uani 1 1 d .
C9 C 0.1257(2) 1.5644(11) 0.2490(14) 0.032(2) Uani 1 1 d .
H9 H 0.1032 1.5816 0.2087 0.038 Uiso 1 1 calc R
C10 C 0.1465(2) 1.6863(12) 0.2869(14) 0.034(2) Uani 1 1 d .
H10 H 0.1385 1.7846 0.2722 0.041 Uiso 1 1 calc R
C11 C 0.1799(2) 1.6573(11) 0.3479(15) 0.033(2) Uani 1 1 d .
C12 C 0.1917(2) 1.5122(12) 0.3639(13) 0.033(2) Uani 1 1 d .
H12 H 0.2144 1.4943 0.4018 0.040 Uiso 1 1 calc R
C13 C 0.1705(2) 1.3950(11) 0.3244(14) 0.031(2) Uani 1 1 d .
H13 H 0.1787 1.2969 0.3356 0.037 Uiso 1 1 calc R
O1 O 0.20106(18) 1.7735(8) 0.4067(11) 0.0425(19) Uani 1 1 d .
F1 F 0.19014(18) 1.9191(9) 0.1515(11) 0.069(2) Uani 1 1 d .
F2 F 0.23309(16) 1.9613(7) 0.3550(10) 0.0537(19) Uani 1 1 d .
F3 F 0.23088(19) 1.7695(8) 0.1597(12) 0.067(2) Uani 1 1 d .
C14 C 0.2127(3) 1.8485(13) 0.2733(16) 0.044(3) Uani 1 1 d .
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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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'
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
N1 S1 N2 102.3(4) . .
C1 N1 S1 107.0(6) . .
N1 C1 C3 124.3(8) . .
N1 C1 C2 112.3(8) . .
C3 C1 C2 123.4(8) . .
N2 C2 C3 124.8(9) . 5_575
N2 C2 C1 112.1(8) . .
C3 C2 C1 123.1(8) 5_575 .
C2 N2 S1 106.2(6) . .
C1 C3 C2 113.5(8) . 5_575
C1 C3 C4 123.6(8) . .
C2 C3 C4 122.9(9) 5_575 .
C7 S2 C4 92.6(4) . .
C5 C4 C3 127.3(9) . .
C5 C4 S2 109.5(7) . .
C3 C4 S2 123.2(7) . .
C6 C5 C4 112.8(9) . .
C6 C5 H5 123.6 . .
C4 C5 H5 123.6 . .
C7 C6 C5 114.5(8) . .
C7 C6 H6 122.7 . .
C5 C6 H6 122.7 . .
C6 C7 C8 129.4(8) . .
C6 C7 S2 110.5(7) . .
C8 C7 S2 120.0(7) . .
C13 C8 C9 117.7(9) . .
C13 C8 C7 120.1(9) . .
C9 C8 C7 122.2(9) . .
C10 C9 C8 122.5(9) . .
C10 C9 H9 118.7 . .
C8 C9 H9 118.7 . .
C9 C10 C11 117.5(10) . .
C9 C10 H10 121.3 . .
C11 C10 H10 121.3 . .
C12 C11 O1 118.8(8) . .
C12 C11 C10 120.9(9) . .
O1 C11 C10 120.1(9) . .
C13 C12 C11 119.8(9) . .
C13 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
C12 C13 C8 121.5(9) . .
C12 C13 H13 119.2 . .
C8 C13 H13 119.2 . .
C14 O1 C11 115.6(9) . .
O1 C14 F3 114.9(10) . .
O1 C14 F1 116.2(10) . .
F3 C14 F1 103.9(9) . .
O1 C14 F2 108.5(9) . .
F3 C14 F2 107.4(9) . .
F1 C14 F2 105.2(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 N1 1.610(8) .
S1 N2 1.619(8) .
N1 C1 1.365(12) .
C1 C3 1.427(14) .
C1 C2 1.477(13) .
C2 N2 1.379(12) .
C2 C3 1.438(13) 5_575
C3 C2 1.438(13) 5_575
C3 C4 1.454(13) .
S2 C7 1.745(9) .
S2 C4 1.758(10) .
C4 C5 1.424(12) .
C5 C6 1.404(13) .
C5 H5 0.9500 .
C6 C7 1.387(14) .
C6 H6 0.9500 .
C7 C8 1.489(13) .
C8 C13 1.401(13) .
C8 C9 1.407(14) .
C9 C10 1.401(14) .
C9 H9 0.9500 .
C10 C11 1.414(14) .
C10 H10 0.9500 .
C11 C12 1.399(14) .
C11 O1 1.399(11) .
C12 C13 1.382(13) .
C12 H12 0.9500 .
C13 H13 0.9500 .
O1 C14 1.293(14) .
F1 C14 1.365(13) .
F2 C14 1.407(12) .
F3 C14 1.349(14) .
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_site_symmetry_1
_geom_torsion_site_symmetry_4
N2 S1 N1 C1 0.0(7) . .
S1 N1 C1 C3 -179.6(7) . .
S1 N1 C1 C2 -0.5(9) . .
N1 C1 C2 N2 0.9(11) . .
C3 C1 C2 N2 180.0(8) . .
N1 C1 C2 C3 -179.7(8) . 5_575
C3 C1 C2 C3 -0.5(16) . 5_575
C3 C2 N2 S1 179.7(8) 5_575 .
C1 C2 N2 S1 -0.8(10) . .
N1 S1 N2 C2 0.5(7) . .
N1 C1 C3 C2 179.5(8) . 5_575
C2 C1 C3 C2 0.5(14) . 5_575
N1 C1 C3 C4 -0.5(15) . .
C2 C1 C3 C4 -179.5(8) . .
C1 C3 C4 C5 -11.9(15) . .
C2 C3 C4 C5 168.0(9) 5_575 .
C1 C3 C4 S2 169.6(7) . .
C2 C3 C4 S2 -10.4(13) 5_575 .
C7 S2 C4 C5 1.2(7) . .
C7 S2 C4 C3 179.9(8) . .
C3 C4 C5 C6 -179.5(9) . .
S2 C4 C5 C6 -0.9(11) . .
C4 C5 C6 C7 0.0(13) . .
C5 C6 C7 C8 179.1(9) . .
C5 C6 C7 S2 0.9(12) . .
C4 S2 C7 C6 -1.2(8) . .
C4 S2 C7 C8 -179.5(8) . .
C6 C7 C8 C13 13.6(15) . .
S2 C7 C8 C13 -168.4(7) . .
C6 C7 C8 C9 -164.6(10) . .
S2 C7 C8 C9 13.3(12) . .
C13 C8 C9 C10 -1.2(14) . .
C7 C8 C9 C10 177.1(9) . .
C8 C9 C10 C11 -0.5(15) . .
C9 C10 C11 C12 1.9(15) . .
C9 C10 C11 O1 -173.4(9) . .
O1 C11 C12 C13 173.6(9) . .
C10 C11 C12 C13 -1.7(15) . .
C11 C12 C13 C8 0.0(15) . .
C9 C8 C13 C12 1.4(14) . .
C7 C8 C13 C12 -176.9(9) . .
C12 C11 O1 C14 104.4(12) . .
C10 C11 O1 C14 -80.2(13) . .
C11 O1 C14 F3 -60.4(12) . .
C11 O1 C14 F1 61.1(13) . .
C11 O1 C14 F2 179.4(8) . .
