#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2101625.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_2101625
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
'Li, Q.'
'Mak, T. C. W.'
_publ_section_title
;
 Inclusion compounds of thiourea and peralkylated ammonium salts. III.
 Hydrogen-bonded host lattices built of thiourea and nitrate ions
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              989
_journal_page_last               998
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C15 H42 N8 O4 S3'
_chemical_formula_weight         494.70
_symmetry_cell_setting           monoclinic
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 91.01(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.433(2)
_cell_length_b                   9.369(2)
_cell_length_c                   34.361(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291
_cell_measurement_theta_max      14
_cell_measurement_theta_min      6
_cell_volume                     2714.0(10)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            5606
_diffrn_reflns_theta_max         24
_diffrn_standards_decay_%        +-1.1
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   '\y scan'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.19
_refine_ls_goodness_of_fit_obs   1.28
_refine_ls_hydrogen_treatment    'H atoms refined using a riding model'
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2475
_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         0.010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'w = 1/[\s^2^(F~o~) + 0.0005|F~o~|^2^]'
_refine_ls_wR_factor_obs         0.056
_reflns_number_observed          2475
_reflns_number_total             4270
_reflns_observed_criterion       |F~o~|>4\s(|F~o~|)
_[local]_cod_data_source_file    cr0511.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S(1) .46110(10) .31040(10) .23740(10) .0530(10)
C(1) .4524(4) .3995(3) .19420(10) .0470(10)
N(1) .5841(3) .4319(3) .17570(10) .0570(10)
N(2) .3172(3) .4361(3) .17790(10) .0660(10)
S(2) .55250(10) .89670(10) .27780(10) .0630(10)
C(2) .5447(4) .7201(4) .26750(10) .0470(10)
N(3) .6749(3) .6442(3) .26270(10) .0590(10)
N(4) .4089(3) .6525(3) .26460(10) .0660(10)
S(3) .1768(2) .90300(10) .04150(10) .0850(10)
C(3) .0437(4) .7738(4) .03310(10) .0590(10)
N(5) -.0840(4) .7939(4) .01120(10) .0800(10)
N(6) .0593(4) .6456(3) .04930(10) .0750(10)
N(7) .4536(4) .5641(3) .08260(10) .0630(10)
O(1) .3289(3) .5627(3) .10090(10) .0880(10)
O(2) .5834(3) .5611(3) .09920(10) .0830(10)
O(3) .4470(4) .5686(4) .04690(10) .1100(10)
O(1W) .7701(4) .5028(3) .02280(10) .0990(10)
N(8) .8076(3) .5257(3) .38470(10) .0450(10)
C(4) .8825(4) .5420(3) .42490(10) .0540(10)
C(5) .9777(5) .6772(4) .43150(10) .0810(10)
C(6) 1.0281(5) .6919(4) .47330(10) .0870(10)
C(7) .7185(4) .3859(3) .38430(10) .0510(10)
C(8) .6430(4) .3449(4) .34550(10) .0690(10)
C(9) .5584(5) .2036(4) .34890(10) .0830(10)
C(10) .9331(4) .5267(4) .35350(10) .0560(10)
C(11) 1.0520(4) .4080(4) .35600(10) .0740(10)
C(12) 1.1754(5) .4296(5) .3254(2) .1050(10)
C(13) .6972(4) .6500(3) .37580(10) .0550(10)
C(14) .5716(5) .6770(4) .40530(10) .0820(10)
C(15) .4651(5) .7954(4) .3932(2) .1100(10)
H(1A) .6782 .4061 .1863 .080
H(1B) .5805 .4793 .1529 .080
H(2A) .2261 .4137 .1897 .080
H(2B) .3146 .4835 .1551 .080
H(3A) .7701 .6871 .2648 .080
H(3B) .6689 .5503 .2573 .080
H(4A) .3182 .7015 .2677 .080
H(4B) .4056 .5586 .2592 .080
H(5A) -.1031 .8796 .0003 .080
H(5B) -.1525 .7214 .0072 .080
H(6A) .1425 .6276 .0653 .080
H(6B) -.0130 .5770 .0443 .080
H(4C) .9517 .4621 .4295 .080
H(4D) .8013 .5397 .4442 .080
H(5C) .9131 .7576 .4242 .100
H(5D) 1.0687 .6751 .4151 .100
H(6C) 1.0883 .7778 .4774 .120
H(6D) .9360 .6938 .4893 .120
H(6E) 1.0924 .6108 .4802 .120
H(7A) .6362 .3907 .4032 .080
H(7B) .7907 .3116 .3921 .080
H(8A) .7237 .3395 .3262 .100
H(8B) .5673 .4163 .3377 .100
H(9A) .5104 .1761 .3245 .120
H(9B) .6354 .1334 .3567 .120
H(9C) .4782 .2105 .3683 .120
H(10A) .9895 .6154 .3557 .080
H(10B) .8825 .5237 .3283 .080
H(11A) .9986 .3184 .3522 .100
H(11B) 1.1019 .4078 .3813 .100
H(12A) 1.2517 .3536 .3268 .120
H(12B) 1.1242 .4294 .3003 .120
H(12C) 1.2281 .5193 .3295 .120
H(13A) .6462 .6340 .3510 .080
H(13B) .7599 .7352 .3739 .080
H(14A) .6210 .6957 .4301 .100
H(14B) .5078 .5926 .4074 .100
H(15A) .3844 .8114 .4121 .120
H(15B) .5302 .8790 .3912 .120
H(15C) .4163 .7753 .3683 .120
H(1WA) .7284 .4628 .0047 .080
H(1WB) .6917 .5355 .0313 .080
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S(1) C(1) 1.703(4) yes
C(1) N(2) 1.307(5) yes
C(2) N(3) 1.321(4) yes
S(3) C(3) 1.672(4) yes
C(3) N(6) 1.329(5) yes
N(7) O(2) 1.226(4) yes
N(8) C(4) 1.518(5) no
N(8) C(10) 1.518(5) no
C(4) C(5) 1.514(5) no
C(7) C(8) 1.515(5) no
C(10) C(11) 1.499(5) no
C(13) C(14) 1.500(6) no
C(1) N(1) 1.325(4) yes
S(2) C(2) 1.694(4) yes
C(2) N(4) 1.311(4) yes
C(3) N(5) 1.315(5) yes
N(7) O(1) 1.235(5) yes
N(7) O(3) 1.230(5) yes
N(8) C(7) 1.510(4) no
N(8) C(13) 1.519(4) no
C(5) C(6) 1.499(6) no
C(8) C(9) 1.509(5) no
C(11) C(12) 1.504(6) no
C(14) C(15) 1.482(6) no
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(1) C(1) N(1) 120.4(3) yes
N(1) C(1) N(2) 117.8(3) yes
S(2) C(2) N(4) 121.2(3) yes
S(3) C(3) N(5) 122.4(3) yes
N(5) C(3) N(6) 116.2(3) yes
O(1) N(7) O(3) 119.0(3) yes
C(4) N(8) C(7) 107.1(3) no
C(7) N(8) C(10) 110.6(3) no
C(7) N(8) C(13) 111.1(2) no
N(8) C(4) C(5) 115.5(3) no
N(8) C(7) C(8) 115.4(3) no
N(8) C(10) C(11) 115.5(3) no
N(8) C(13) C(14) 115.5(3) no
S(1) C(1) N(2) 121.8(3) yes
S(2) C(2) N(3) 121.6(3) yes
N(3) C(2) N(4) 117.2(3) yes
S(3) C(3) N(6) 121.3(3) yes
O(1) N(7) O(2) 121.6(3) yes
O(2) N(7) O(3) 119.4(3) yes
C(4) N(8) C(10) 111.0(3) no
C(4) N(8) C(13) 110.5(3) no
C(10) N(8) C(13) 106.7(3) no
C(4) C(5) C(6) 111.1(3) no
C(7) C(8) C(9) 110.3(3) no
C(10) C(11) C(12) 109.4(3) no
C(13) C(14) C(15) 111.6(4) no
_cod_database_code 2101625