#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/16/7051695.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_7051695
loop_
_publ_author_name
'Miyazaki, Akira'
'Enoki, Toshiaki'
_publ_section_title
;
 Structure and physical properties of isopropyl TTF semisquarates
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1249
_journal_paper_doi               10.1039/b902032b
_journal_volume                  33
_journal_year                    2009
_chemical_formula_sum            'C13 H10 O3 S4'
_chemical_formula_weight         342.45
_chemical_name_systematic
;
3-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]-4-(propan-2-yloxy)
cyclobut-3-ene-1,2-dione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.95(2)
_cell_angle_beta                 104.63(2)
_cell_angle_gamma                93.175(18)
_cell_formula_units_Z            2
_cell_length_a                   10.224(2)
_cell_length_b                   11.407(3)
_cell_length_c                   7.0403(18)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.39
_cell_measurement_theta_min      15.18
_cell_volume                     747.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       '2theta-omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            4311
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple-black
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.047
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0657
_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)+(0.1421P)²+0.4610P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1974
_refine_ls_wR_factor_ref         0.2147
_reflns_number_gt                2634
_reflns_number_total             3428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b902032b.txt
_cod_data_source_block           ttfsqipr
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_database_code               7051695
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
S1 S 0.45792(8) 0.36038(7) 0.66725(13) 0.0397(3) Uani 1 1 d . . .
S2 S 0.37535(10) 0.61155(8) 0.77014(15) 0.0458(3) Uani 1 1 d . . .
S3 S 0.77723(9) 0.48734(9) 0.83052(15) 0.0488(3) Uani 1 1 d . . .
S4 S 0.69311(11) 0.73685(9) 0.94893(16) 0.0526(3) Uani 1 1 d . . .
O1 O 0.2842(3) 0.0715(2) 0.4607(5) 0.0581(8) Uani 1 1 d . . .
O2 O -0.0515(3) 0.0146(3) 0.2632(6) 0.0760(10) Uani 1 1 d . . .
O3 O -0.0533(3) 0.3153(3) 0.4361(6) 0.0739(10) Uani 1 1 d . . .
C1 C 0.5098(3) 0.5218(3) 0.7695(5) 0.0358(6) Uani 1 1 d . . .
C2 C 0.6417(4) 0.5748(3) 0.8405(5) 0.0401(7) Uani 1 1 d . . .
C3 C 0.2825(3) 0.3715(3) 0.6080(5) 0.0354(6) Uani 1 1 d . . .
C4 C 0.2477(3) 0.4872(3) 0.6560(5) 0.0400(7) Uani 1 1 d . . .
H4 H 0.1565 0.4990 0.6277 0.048 Uiso 1 1 calc R . .
C5 C 0.9023(4) 0.6161(5) 0.9262(7) 0.0624(11) Uani 1 1 d . . .
H5 H 0.9937 0.6071 0.9388 0.075 Uiso 1 1 calc R . .
C6 C 0.8645(4) 0.7270(4) 0.9804(7) 0.0623(11) Uani 1 1 d . . .
H6 H 0.9287 0.7986 1.0345 0.075 Uiso 1 1 calc R . .
C7 C 0.1821(3) 0.2626(3) 0.5114(5) 0.0374(7) Uani 1 1 d . . .
C8 C 0.1828(3) 0.1349(3) 0.4453(6) 0.0416(7) Uani 1 1 d . . .
C9 C 0.0326(4) 0.1057(3) 0.3588(6) 0.0489(8) Uani 1 1 d . . .
C10 C 0.0328(4) 0.2473(3) 0.4374(6) 0.0482(8) Uani 1 1 d . . .
C11 C 0.2507(4) -0.0672(4) 0.3834(8) 0.0669(13) Uani 1 1 d . . .
H11 H 0.1542 -0.0901 0.3706 0.080 Uiso 1 1 calc R . .
C12 C 0.3366(6) -0.1115(5) 0.5434(11) 0.0921(18) Uani 1 1 d . . .
H12A H 0.3153 -0.0768 0.6728 0.138 Uiso 1 1 calc R . .
H12B H 0.4313 -0.0856 0.5619 0.138 Uiso 1 1 calc R . .
H12C H 0.3189 -0.2007 0.4992 0.138 Uiso 1 1 calc R . .
C13 C 0.2728(8) -0.1129(6) 0.1749(11) 0.110(2) Uani 1 1 d . . .
H13A H 0.2131 -0.0793 0.0826 0.164 Uiso 1 1 calc R . .
H13B H 0.2537 -0.2022 0.1215 0.164 Uiso 1 1 calc R . .
H13C H 0.3661 -0.0869 0.1852 0.164 Uiso 1 1 calc R . .
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'
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'
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 C3 94.63(15) . . ?
C4 S2 C1 95.36(15) . . ?
C5 S3 C2 94.6(2) . . ?
C6 S4 C2 94.5(2) . . ?
C8 O1 C11 117.3(3) . . ?
C2 C1 S1 123.5(3) . . ?
C2 C1 S2 121.8(3) . . ?
S1 C1 S2 114.74(18) . . ?
C1 C2 S3 122.6(3) . . ?
C1 C2 S4 123.2(3) . . ?
S3 C2 S4 114.21(19) . . ?
C4 C3 C7 122.0(3) . . ?
C4 C3 S1 116.8(3) . . ?
C7 C3 S1 121.2(2) . . ?
C3 C4 S2 118.4(3) . . ?
C6 C5 S3 118.1(3) . . ?
C5 C6 S4 118.5(3) . . ?
C8 C7 C3 136.3(3) . . ?
C8 C7 C10 92.1(3) . . ?
C3 C7 C10 131.5(3) . . ?
O1 C8 C7 130.2(3) . . ?
O1 C8 C9 136.2(3) . . ?
C7 C8 C9 93.7(3) . . ?
O2 C9 C8 137.5(4) . . ?
O2 C9 C10 136.5(4) . . ?
C8 C9 C10 85.8(3) . . ?
O3 C10 C7 136.3(4) . . ?
O3 C10 C9 135.4(4) . . ?
C7 C10 C9 88.3(3) . . ?
C13 C11 C12 115.6(5) . . ?
C13 C11 O1 107.3(4) . . ?
C12 C11 O1 106.7(4) . . ?
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 1.752(3) . ?
S1 C3 1.757(3) . ?
S2 C4 1.710(4) . ?
S2 C1 1.759(3) . ?
S3 C5 1.730(4) . ?
S3 C2 1.755(4) . ?
S4 C6 1.724(5) . ?
S4 C2 1.759(3) . ?
O1 C8 1.298(4) . ?
O1 C11 1.494(5) . ?
O2 C9 1.205(5) . ?
O3 C10 1.205(5) . ?
C1 C2 1.349(5) . ?
C3 C4 1.350(5) . ?
C3 C7 1.430(4) . ?
C5 C6 1.314(7) . ?
C7 C8 1.387(5) . ?
C7 C10 1.464(5) . ?
C8 C9 1.479(5) . ?
C9 C10 1.537(5) . ?
C11 C13 1.479(8) . ?
C11 C12 1.482(7) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 25941700
