#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:08:28 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/39/2003907.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2003907
loop_
_publ_author_name
'Elmali, A.'
'Özbey, S.'
'Kendi, E.'
'Kabak, M.'
'Elerman, Y.'
_publ_section_title
N,N'-[Dithiobis(o-phenylene)]bis(2-hydroxy-1-naphthaldimine)
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1878
_journal_page_last               1880
_journal_paper_doi               10.1107/S010827019500285X
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'crystallized from acetonitrile'
_chemical_formula_sum            'C34 H24 N2 O2 S2'
_chemical_formula_weight         556.67
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                78.93(2)
_cell_angle_beta                 82.280(10)
_cell_angle_gamma                86.13(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6560(10)
_cell_length_b                   11.810(10)
_cell_length_c                   13.5210(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.80
_cell_measurement_theta_min      2.55
_cell_volume                     1343.0(12)
_computing_cell_refinement
'Enraf-Nonius SDP-Plus Structure Determination Package'
_computing_data_collection
'Enraf-Nonius SDP-Plus Structure Determination Package (Frenz, 1985)'
_computing_data_reduction
'Enraf-Nonius SDP-Plus Structure Determination Package'
_computing_molecular_graphics    'PLUTO (Motherwell & Clegg, 1978)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .036
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -08
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -011
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3267
_diffrn_reflns_theta_max         20.56
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        1.8
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .234
_exptl_absorpt_correction_T_max  .987
_exptl_absorpt_correction_T_min  .849
_exptl_absorpt_correction_type   'empirical, \y scans'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      1.38
_exptl_crystal_density_method    'pycnometric methods'
_exptl_crystal_description       needle
_exptl_crystal_F_000             580
_exptl_crystal_size_max          .15
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .05
_refine_diff_density_max         .350
_refine_diff_density_min         -0.346
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.828
_refine_ls_goodness_of_fit_obs   3.051
_refine_ls_hydrogen_treatment
'H atoms: located geometrically with fixed U~iso~'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         2679
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.828
_refine_ls_restrained_S_obs      3.051
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_obs          .0459
_refine_ls_shift/esd_max         -0.099
_refine_ls_shift/esd_mean        0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[σ²(Fo²)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1159
_refine_ls_wR_factor_obs         .1141
_reflns_number_observed          2291
_reflns_number_total             2679
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1033.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1343.0(2)
_cod_database_code               2003907
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_type_symbol
S(1) 1 .3430(2) .3660(2) .63140(10) .0610(6) Uani d S
S(2) 1 .2982(2) .27460(10) .52560(10) .0611(6) Uani d S
O(1) 1 .2506(5) .4345(4) .8802(4) .075(2) Uani d O
H(01) 1 .3119 .4323 .8287 .100 Uiso calc H
O(2) 1 .1009(5) .2637(4) .3310(3) .072(2) Uani d O
H(02) 1 .1469 .2284 .3775 .100 Uiso calc H
N(1) 1 .4985(6) .4795(4) .7497(4) .0470(10) Uani d N
N(2) 1 .1967(6) .0902(4) .4493(4) .0470(10) Uani d N
C(1) 1 .2891(8) .5189(6) .9260(5) .059(2) Uani d C
C(2) 1 .1975(8) .5387(6) 1.0163(5) .062(2) Uani d C
H(2) 1 .1129 .4929 1.0429 .100 Uiso calc H
C(3) 1 .2303(8) .6240(7) 1.0658(5) .071(2) Uani d C
H(3) 1 .1666 .6371 1.1239 .100 Uiso calc H
C(4) 1 .3626(8) .6921(5) 1.0276(5) .051(2) Uani d C
C(5) 1 .3933(8) .7825(6) 1.0787(5) .055(2) Uani d C
H(5) 1 .3288 .7970 1.1361 .100 Uiso calc H
C(6) 1 .5190(8) .8457(6) 1.0406(5) .066(2) Uani d C
H(6) 1 .5405 .9029 1.0749 .100 Uiso calc H
C(7) 1 .6196(8) .8317(6) .9532(5) .064(2) Uani d C
H(7) 1 .7032 .8795 .9304 .100 Uiso calc H
C(8) 1 .5939(7) .7460(5) .9008(5) .050(2) Uani d C
H(8) 1 .6615 .7338 .8440 .100 Uiso calc H
C(9) 1 .4586(7) .6757(5) .9366(5) .053(2) Uani d C
C(10) 1 .4226(7) .5857(5) .8831(4) .047(2) Uani d C
C(11) 1 .5286(7) .5608(5) .7955(4) .041(2) Uani d C
H(11) 1 .6173 .6032 .7726 .100 Uiso calc H
C(12) 1 .6130(8) .4480(5) .6722(5) .051(2) Uani d C
C(13) 1 .7750(7) .4617(6) .6596(5) .056(2) Uani d C
H(13) 1 .8183 .4996 .7029 .100 Uiso calc H
C(14) 1 .8668(8) .4207(6) .5862(6) .066(2) Uani d C
H(14) 1 .9734 .4304 .5813 .100 Uiso calc H
C(15) 1 .8161(8) .3659(6) .5179(5) .067(2) Uani d C
H(15) 1 .8842 .3416 .4661 .100 Uiso calc H
C(16) 1 .6560(8) .3479(5) .5297(5) .056(2) Uani d C
H(16) 1 .6174 .3101 .4844 .100 Uiso calc H
C(17) 1 .5519(7) .3843(5) .6067(5) .049(2) Uani d C
C(18) 1 .3357(7) .1268(5) .5812(4) .047(2) Uani d C
C(19) 1 .4187(7) .0923(6) .6638(5) .053(2) Uani d C
H(19) 1 .4581 .1475 .6931 .100 Uiso calc H
C(20) 1 .4425(7) -.0208(6) .7016(5) .055(2) Uani d C
H(20) 1 .4980 -0.0431 .7570 .100 Uiso calc H
C(21) 1 .3853(8) -0.1035(6) .6588(5) .056(2) Uani d C
H(21) 1 .4027 -0.1814 .6848 .100 Uiso calc H
C(22) 1 .3025(7) -.0705(6) .5774(5) .055(2) Uani d C
H(22) 1 .2622 -0.1276 .5506 .100 Uiso calc H
C(23) 1 .2760(7) .0457(5) .5327(5) .049(2) Uani d C
C(24) 1 .1545(7) .0229(6) .3935(5) .057(2) Uani d C
H(24) 1 .1744 -0.0564 .4107 .100 Uiso calc H
C(25) 1 .0781(7) .0682(6) .3060(5) .050(2) Uani d C
C(26) 1 .0229(7) -.0126(6) .2532(5) .054(2) Uani d C
C(27) 1 .0344(7) -0.1310(6) .2777(5) .050(2) Uani d C
H(27) 1 .0862 -0.1647 .3327 .100 Uiso calc H
C(28) 1 -.0265(7) -0.2023(6) .2249(5) .057(2) Uani d C
H(28) 1 -0.0223 -0.2820 .2464 .100 Uiso calc H
C(29) 1 -.0934(7) -0.1534(5) .1404(5) .049(2) Uani d C
H(29) 1 -0.1295 -0.2001 .1010 .100 Uiso calc H
C(30) 1 -0.1076(7) -.0378(6) .1134(5) .056(2) Uani d C
H(30) 1 -0.1558 -0.0066 .0562 .100 Uiso calc H
C(31) 1 -.0528(7) .0374(6) .1681(5) .052(2) Uani d C
C(32) 1 -.0713(7) .1585(6) .1385(5) .062(2) Uani d C
H(32) 1 -0.1174 .1883 .0802 .100 Uiso calc H
C(33) 1 -.0244(8) .2320(6) .1919(5) .067(2) Uani d C
H(33) 1 -0.0427 .3112 .1727 .100 Uiso calc H
C(34) 1 .0535(7) .1870(6) .2778(5) .051(2) Uani d C
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
C C 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .0033 .0016
H H 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .0000 .0000
O O 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .0106 .0060
N N 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .0061 .0033
S S 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .1246 .1234
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(17) S(1) S(2) 104.3(2) yes
C(18) S(2) S(1) 104.7(2) yes
C(11) N(1) C(12) 118.5(5) yes
C(24) N(2) C(23) 120.8(6) yes
O(1) C(1) C(10) 119.6(6) yes
O(1) C(1) C(2) 119.1(6) yes
C(10) C(1) C(2) 121.3(6) ?
C(3) C(2) C(1) 121.6(7) ?
C(2) C(3) C(4) 119.6(7) ?
C(9) C(4) C(3) 120.8(6) ?
C(9) C(4) C(5) 120.1(6) ?
C(3) C(4) C(5) 119.0(6) ?
C(6) C(5) C(4) 117.6(6) ?
C(5) C(6) C(7) 124.8(7) ?
C(6) C(7) C(8) 119.6(6) ?
C(7) C(8) C(9) 118.6(6) ?
C(4) C(9) C(8) 119.2(6) ?
C(4) C(9) C(10) 119.5(6) ?
C(8) C(9) C(10) 121.3(6) ?
C(1) C(10) C11) 122.9(6) ?
C(1) C(10) C(9) 117.0(6) ?
C(11) C(10) C(9) 119.9(6) ?
N(1) C(11) C(10) 119.8(5) yes
C(13) C(12) N(1) 128.2(6) yes
C(13) C(12) C(17) 118.0(6) ?
N(1) C(12) C(17) 113.5(6) yes
C(14) C(13) C(12) 120.4(6) ?
C(13) C(14) C(15) 124.8(7) ?
C(14) C(15) C(16) 116.5(7) ?
C(17) C(16) C(15) 122.6(6) ?
C(16) C(17) C(12) 117.6(6) ?
C(16) C(17) S(1) 127.3(5) yes
C(12) C(17) S(1) 115.0(5) yes
C(19) C(18) C(23) 121.9(6) ?
C(19) C(18) S(2) 123.7(5) yes
C(23) C(18) S(2) 114.4(5) yes
C(20) C(19) C(18) 120.4(6) ?
C(19) C(20) C(21) 120.4(6) ?
C(22) C(21) C(20) 119.8(6) ?
C(21) C(22) C(23) 122.8(6) ?
N(2) C(23) C(22) 128.4(6) yes
N(2) C(23) C(18) 116.9(6) yes
C(22) C(23) C(18) 114.7(6) ?
N(2) C(24) C(25) 121.2(6) yes
C(34) C(25) C(26) 122.5(6) ?
C(34) C(25) C(24) 119.6(6) ?
C(26) C(25) C(24) 117.8(6) ?
C(27) C(26) C(31) 117.8(6) ?
C(27) C(26) C(25) 127.1(6) ?
C(31) C(26) C(25) 115.1(6) ?
C(26) C(27) C(28) 123.3(6) ?
C(29) C(28) C(27) 118.4(6) ?
C(30) C(29) C(28) 120.3(6) ?
C(29) C(30) C(31) 122.7(6) ?
C(32) C(31) C(30) 121.3(6) ?
C(32) C(31) C(26) 121.4(6) ?
C(30) C(31) C(26) 117.3(6) ?
C(33) C(32) C(31) 122.2(7) ?
C(32) C(33) C(34) 119.0(7) ?
O(2) C(34) C(25) 122.3(6) yes
O(2) C(34) C(33) 118.1(6) yes
C(25) C(34) C(33) 119.6(6) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S(1) S(2) 2.041(2) yes
S(1) C(17) 1.814(6) yes
S(2) C(18) 1.790(6) yes
O(1) C(1) 1.352(7) yes
O(2) C(34) 1.373(7) yes
N(1) C(11) 1.295(7) yes
N(1) C(12) 1.428(7) yes
N(2) C(24) 1.296(7) yes
N(2) C(23) 1.396(7) yes
C(1) C(10) 1.436(8) yes
C(1) C(2) 1.413(9) yes
C(2) C(3) 1.375(9) yes
C(3) C(4) 1.426(9) yes
C(4) C(9) 1.426(8) yes
C(4) C(5) 1.435(8) yes
C(5) C(6) 1.348(8) yes
C(6) C(7) 1.401(9) yes
C(7) C(8) 1.387(8) yes
C(8) C(9) 1.457(8) yes
C(9) C(10) 1.466(8) yes
C(10) C(11) 1.462(8) yes
C(12) C(13) 1.406(8) yes
C(12) C(17) 1.436(8) yes
C(13) C(14) 1.331(9) yes
C(14) C(15) 1.356(9) yes
C(15) C(16) 1.400(8) yes
C(16) C(17) 1.397(8) yes
C(18) C(19) 1.390(8) yes
C(18) C(23) 1.419(8) yes
C(19) C(20) 1.347(8) yes
C(20) C(21) 1.377(8) yes
C(21) C(22) 1.373(8) yes
C(22) C(23) 1.406(8) yes
C(24) C(25) 1.430(8) yes
C(25) C(34) 1.391(8) yes
C(25) C(26) 1.436(8) yes
C(26) C(27) 1.375(8) yes
C(26) C(31) 1.411(8) yes
C(27) C(28) 1.374(8) yes
C(28) C(29) 1.362(8) yes
C(29) C(30) 1.345(8) yes
C(30) C(31) 1.402(8) yes
C(31) C(32) 1.413(9) yes
C(32) C(33) 1.343(9) yes
C(33) C(34) 1.419(8) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21187188
