#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003236.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_2003236
_journal_name_full     'Acta Crystallographica'
_journal_year          1995
_journal_volume    	C51
_journal_page_first    	538
_journal_page_last    	541
_publ_section_title    	
;
A Thiourea-1,5-Cyclooctadiene Clathrate at 173 K
;
_chemical_formula_moiety    	'3C H4 N2 S , C8 H12'
_chemical_formula_sum    	'C11 H24 N6 S3'
_chemical_formula_weight    	336.53
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    'x,1/2-y,1/2+z'
    '-x,-y,-z'
    '-x,1/2+y,1/2-z'
_symmetry_space_group_name_H-M    	'P 1 21/c 1'
_cell_length_a    	12.241(5)
_cell_length_b    	16.05(5)
_cell_length_c    	9.630(4)
_cell_angle_alpha    90
_cell_angle_beta    	110.73(3)
_cell_angle_gamma    90
_cell_volume    	1769.5(12)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.263
_exptl_crystal_density_meas    	1.196
_diffrn_radiation_type    	'Graphite monochromated CuK\=\a'
_diffrn_radiation_wavelength    	1.54178
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	22
_cell_measurement_theta_max    	25
_exptl_absorpt_coefficient_mu    	3.78
_cell_measurement_temperature    	173
_exptl_crystal_description    	'hexagonal prism'
_exptl_crystal_size_max    	0.53
_exptl_crystal_size_mid    	0.30
_exptl_crystal_size_min    	0.28
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'colourless'
_chemical_compound_source    	?
_diffrn_measurement_device    	'Enraf-Nonius CAD-4'
_diffrn_measurement_method    	'\w'
_exptl_absorpt_correction_type    	'none'
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	7758
_reflns_number_total    	3265
_reflns_number_observed    	2513
_reflns_observed_criterion    	I>=2.5\s(I)
_diffrn_reflns_av_R_equivalents    	0.045
_diffrn_reflns_theta_max    	70
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	15
_diffrn_reflns_limit_k_min    	-19
_diffrn_reflns_limit_k_max    	19
_diffrn_reflns_limit_l_min    	-11
_diffrn_reflns_limit_l_max    	11
_diffrn_standards_number    	7
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	60
_diffrn_standards_decay_%    	5.0
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.0432
_refine_ls_wR_factor_obs    	0.0539
_refine_ls_goodness_of_fit_obs    	1.872
_refine_ls_number_reflns    	2513
_refine_ls_number_parameters    	277
_refine_ls_hydrogen_treatment    	'H atoms refined isotropically'
_refine_ls_weighting_scheme    	'1/[\s^2^(F)+0.0001F^2^]'
_refine_ls_shift/esd_max    	0.011
_refine_diff_density_max    	
;0.31 (inside the eight-membered ring,  1.16 \%A from C(18)
;
_refine_diff_density_min    	-0.40
_refine_ls_extinction_method    	?
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	
;Cromer & Mann (1968) for non-H atoms and Stewart, Davidson & Simpson
(1965) for H atoms
;
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    S(1) .58105(6) .35430(4) .07068(7) .0324
    S(2) .22546(6) .19680(4) .28291(8) .0326
    S(3) .12311(6) .86016(4) .01734(8) .0340
    N(11) .5899(2) .2973(2) .3326(3) .0374
    N(12) .4213(2) .2690(2) .1374(3) .0402
    N(21) .1399(2) .0475(2) .1872(3) .0401
    N(22) .3359(3) .0523(2) .3222(3) .0432
    N(31) -.0290(2) .7575(2) .0660(3) .0401
    N(32) .1330(3) .7879(2) .2686(3) .0406
    C(1) .5269(2) .3032(2) .1886(3) .0303
    C(2) .2345(2) .0912(2) .2630(3) .0329
    C(3) .0717(2) .7976(2) .1251(3) .0322
    C(11) .4001(3) .0251(2) .8124(4) .0534
    C(12) .3363(5) .0693(3) .8935(5) .0761
    C(13) .2131(4) .0777(3) .8483(4) .0668
    C(14) .1277(4) .0708(2) .7052(4) .0563
    C(15) .1527(3) .0358(2) .5760(4) .0526
    C(16) .1764(4) -.0545(3) .5816(6) .0777
    C(17) .2680(4) -.0968(2) .6906(5) .0610
    C(18) .3749(4) -.0660(2) .7877(5) .0593
    H(111) .572(3) .264(2) .394(4) .046(9)
    H(112) .671(3) .321(2) .372(4) .070(12)
    H(121) .389(3) .249(2) .192(4) .050(10)
    H(122) .376(3) .281(2) .039(4) .059(11)
    H(211) .066(3) .076(2) .142(4) .059(11)
    H(212) .143(3) -.003(3) .159(4) .078(13)
    H(221) .401(3) .086(2) .376(4) .049(10)
    H(222) .340(3) .003(2) .318(4) .045(9)
    H(311) -.053(3) .734(2) .120(4) .047(10)
    H(312) -.071(3) .771(2) -.038(5) .070(12)
    H(321) .114(3) .757(2) .316(4) .044(10)
    H(322) .205(3) .811(2) .305(4) .059(11)
    H(11A) .383(3) .053(2) .714(4) .067(11)
    H(11B) .480(3) .035(2) .864(4) .066(12)
    H(12A) .361(7) .117(6) .932(9) .141(13)
    H(12B) .359(4) .051(3) 1.005(6) .119(19)
    H(13) .188(3) .099(3) .918(4) .080(13)
    H(14) .055(4) .063(3) .703(5) .087(15)
    H(15A) .221(4) .069(3) .574(4) .086(14)
    H(15B) .089(4) .054(3) .484(5) .083(13)
    H(16A) .187(6) -.068(5) .472(8) .125(15)
    H(16B) .097(4) -.092(3) .563(6) .126(19)
    H(17) .265(4) -.154(3) .693(5) .101(16)
    H(18) .412(4) -.100(3) .874(5) .087(14)