#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/93/2009385.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_2009385
loop_
_publ_author_name
'Ho, D.M.'
'Pascal, R.A.Jr.'
_publ_section_title
;
 Structure of a cyclophane containing a 1,5,2,4,6,8-dithiatetrazocine
 ring
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              108
_journal_page_last               110
_journal_paper_doi               10.1107/S0108270193006560
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C12 H22 N6 S2'
_chemical_formula_weight         314.5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90.
_cell_angle_beta                 115.720(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.4970(10)
_cell_length_b                   20.881(4)
_cell_length_c                   9.541(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    240
_cell_measurement_theta_max      16.5
_cell_measurement_theta_min      9
_cell_volume                     1525.1(5)
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1990)'
_diffrn_measurement_device       'Siemens P-4'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0149
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2504
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        <2.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.350
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.17
_refine_ls_hydrogen_treatment
'Riding model used [C-H = 0.96 \%A, U~H~ = 1.2U~C~]'
_refine_ls_number_parameters     179
_refine_ls_number_reflns         1650
_refine_ls_R_factor_obs          0.0576
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [σ²(F) + 0.0004F²]⁻¹'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0507
_reflns_number_observed          1650
_reflns_number_total             2389
_reflns_observed_criterion       F>3.0\s(F)
_cod_data_source_file            hh1065.cif
_cod_data_source_block           hh1065_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = [\s^2^(F) + 0.0004F^2^]^-1^'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = [\s^2^(F) +
0.0004F^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1524.9(4)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2009385
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S(1) .1563 .16110(10) .0696 .0390(10)
S(2) .0103(3) .23260(10) -.1464(2) .0360(10)
N(1) .1492(6) .1057(2) -.0498(5) .036(2)
N(2) -.0007(6) .1757(2) -.2632(5) .035(2)
N(3) -.1527(6) .2357(2) -.1057(6) .036(2)
N(4) -.0149(7) .1620(2) .1014(6) .041(2)
N(5) .0368(7) .0692(2) -.3013(5) .036(2)
N(6) -.3056(7) .1882(2) .0136(6) .037(2)
C(1) .0569(7) .1174(3) -.2033(7) .031(2)
C(2) -.1569(8) .1940(3) .0012(6) .031(2)
C(3) .1265(9) .0079(3) -.2451(8) .049(3)
C(4) -.0584(8) .0766(3) -.4700(6) .040(2)
C(5) -.2034(9) .0275(3) -.5392(7) .047(3)
C(6) -.3446(9) .0329(3) -.4813(7) .046(3)
C(7) -.4694(8) .0884(3) -.5533(7) .042(2)
C(8) -.5770(8) .1060(3) -.4665(7) .044(2)
C(9) -.4698(8) .1458(3) -.3202(7) .040(2)
C(10) -.5695(8) .1685(3) -.2322(8) .049(3)
C(11) -.4698(8) .2147(3) -.1037(7) .044(3)
C(12) -.3163(9) .1473(3) .1334(7) .048(3)
H(3a) .0970 -.0209 -.3312 ?
H(3b) .0907 -.0103 -.1711 ?
H(3c) .2505 .0148 -.1963 ?
H(4a) -.1084 .1187 -.4928 ?
H(4b) .0215 .0713 -.5158 ?
H(5a) -.2577 .0327 -.6502 ?
H(5b) -.1524 -.0144 -.5135 ?
H(6a) -.2888 .0387 -.3705 ?
H(6b) -.4108 -.0061 -.5059 ?
H(7a) -.4025 .1252 -.5548 ?
H(7b) -.5481 .0769 -.6580 ?
H(8a) -.6767 .1305 -.5342 ?
H(8b) -.6155 .0674 -.4362 ?
H(9a) -.4256 .1827 -.3514 ?
H(9b) -.3740 .1199 -.2513 ?
H(10a) -.5993 .1319 -.1878 ?
H(10b) -.6745 .1891 -.3042 ?
H(11a) -.5419 .2266 -.0534 ?
H(11b) -.4436 .2520 -.1483 ?
H(12a) -.4328 .1488 .1255 ?
H(12b) -.2355 .1623 .2342 ?
H(12c) -.2877 .1041 .1192 ?
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
S(2) S(1) N(1) 89.6(2) yes
N(1) S(1) N(4) 112.5(3) yes
S(1) S(2) N(3) 89.8(2) yes
S(1) N(1) C(1) 117.7(4) yes
S(2) N(3) C(2) 117.9(4) yes
C(1) N(5) C(3) 121.0(4) yes
C(3) N(5) C(4) 116.5(5) yes
C(2) N(6) C(12) 120.6(5) yes
N(1) C(1) N(2) 123.9(5) yes
N(2) C(1) N(5) 118.3(5) yes
N(3) C(2) N(6) 117.7(5) yes
N(5) C(4) C(5) 111.4(5) yes
C(5) C(6) C(7) 113.4(6) yes
C(7) C(8) C(9) 111.4(5) yes
C(9) C(10) C(11) 113.8(6) yes
S(2) S(1) N(4) 89.0(2) yes
S(1) S(2) N(2) 89.3(2) yes
N(2) S(2) N(3) 113.8(3) yes
S(2) N(2) C(1) 118.4(4) yes
S(1) N(4) C(2) 118.4(5) yes
C(1) N(5) C(4) 122.2(5) yes
C(2) N(6) C(11) 121.7(6) yes
C(11) N(6) C(12) 117.1(6) yes
N(1) C(1) N(5) 117.5(5) yes
N(3) C(2) N(4) 123.1(6) yes
N(4) C(2) N(6) 119.1(6) yes
C(4) C(5) C(6) 114.1(6) yes
C(6) C(7) C(8) 113.9(6) yes
C(8) C(9) C(10) 114.9(5) yes
N(6) C(11) C(10) 113.2(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S(1) S(2) 2.408(2) yes
S(1) N(4) 1.610(7) yes
S(2) N(3) 1.593(7) yes
N(2) C(1) 1.343(7) yes
N(4) C(2) 1.348(7) yes
N(5) C(3) 1.466(7) yes
N(6) C(2) 1.324(10) yes
N(6) C(12) 1.460(9) yes
C(5) C(6) 1.528(12) yes
C(7) C(8) 1.521(11) yes
C(9) C(10) 1.505(11) yes
S(1) N(1) 1.606(5) yes
S(2) N(2) 1.604(5) yes
N(1) C(1) 1.350(7) yes
N(3) C(2) 1.353(8) yes
N(5) C(1) 1.334(8) yes
N(5) C(4) 1.463(7) yes
N(6) C(11) 1.467(7) yes
C(4) C(5) 1.516(9) yes
C(6) C(7) 1.518(8) yes
C(8) C(9) 1.537(8) yes
C(10) C(11) 1.500(8) yes
C(3) H(3a) .960 no
C(3) H(3c) .960 no
C(4) H(4b) .960 no
C(5) H(5b) .960 no
C(6) H(6b) .960 no
C(7) H(7b) .960 no
C(8) H(8b) .960 no
C(9) H(9b) .960 no
C(10) H(10b) .960 no
C(11) H(11b) .960 no
C(12) H(12b) .960 no
C(3) H(3b) .960 no
C(4) H(4a) .960 no
C(5) H(5a) .960 no
C(6) H(6a) .960 no
C(7) H(7a) .960 no
C(8) H(8a) .960 no
C(9) H(9a) .960 no
C(10) H(10a) .960 no
C(11) H(11a) .960 no
C(12) H(12a) .960 no
C(12) H(12c) .960 no
