#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/18/2101822.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_2101822
loop_
_publ_author_name
'Li, Q.'
'Mak, T. C. W.'
_publ_section_title
;
 Inclusion Compounds of Thiourea and Peralkylated Ammonium Salts. VI.
 Hydrogen-Bonded Host Lattices Constructed From Thiourea and Anions of
 Oxalic Acid and Fumaric Acid
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              252
_journal_page_last               261
_journal_paper_doi               10.1107/S0108768196012918
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety
'(C3 H7 )4 N 1+, C4 H3 O4 1-, C S (N H2 )2 , 2H2 O'
_chemical_formula_sum            'C17 H39 N3 O6 S'
_chemical_formula_weight         413.6
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 104.940(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   16.866(4)
_cell_length_b                   8.3110(10)
_cell_length_c                   17.603(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291
_cell_measurement_theta_max      14
_cell_measurement_theta_min      6
_cell_volume                     2384.1(7)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3865
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_type   '\y scan (Kopfmann & Huber, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .36
_exptl_crystal_size_min          .32
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.72
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     245
_refine_ls_number_reflns         2785
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fₒ) + 0.0003|Fₒ|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.057
_reflns_number_observed          2785
_reflns_number_total             3728
_reflns_observed_criterion       F~o~>4\s(F~o~)
_cod_data_source_file            hr0032.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.0003|F~o~|^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^(F~o~) + 0.0003|F~o~|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2384.0(9)
_cod_original_sg_symbol_H-M      'P1 2/n 1'
_cod_original_formula_sum        'C17 H39 N3 O6 S1'
_cod_database_code               2101822
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,1/2-z
-x,-y,-z
1/2+x,-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S(1) .49290(10) .43210(10) .37560(10) .0490(10)
C(1) .4037(2) .3573(3) .3892(2) .0370(10)
N(1) .34770(10) .2928(3) .33060(10) .0460(10)
N(2) .38580(10) .3654(3) .45830(10) .0500(10)
O(1) .56760(10) .1015(3) .07670(10) .0730(10)
O(2) .62340(10) .1767(3) .19880(10) .0760(10)
C(2) .5632(2) .1515(3) .1460(2) .0490(10)
C(3) .4790(2) .1777(3) .1528(2) .0460(10)
C(4) .4124(2) .1506(3) .0961(2) .0430(10)
C(5) .3269(2) .1862(3) .1019(2) .0420(10)
O(3) .27010(10) .1696(3) .04100(10) .0580(10)
O(4) .31780(10) .2296(3) .16660(10) .0650(10)
O(1W) .66510(10) .2627(3) .36020(10) .0740(10)
O(2W) .78930(10) .0739(3) .44480(10) .0870(10)
N(3) .2500 .3113(3) .7500 .0380(10)
C(6) .2011(2) .4212(3) .68600(10) .0460(10)
C(7) .1489(2) .3402(4) .6140(2) .0600(10)
C(8) .1054(3) .4633(5) .5570(2) .093(2)
C(9) .3056(2) .2014(3) .7183(2) .0440(10)
C(10) .3663(2) .2820(4) .6808(2) .0610(10)
C(11) .4193(2) .1584(4) .6557(2) .0710(10)
N(4) .2500 -.2267(3) .2500 .0370(10)
C(12) .3008(2) -.1183(3) .3141(2) .0420(10)
C(13) .3517(2) -.2032(3) .3859(2) .0580(10)
C(14) .4013(2) -.0846(4) .4437(2) .0660(10)
C(15) .3052(2) -.3352(3) .2167(2) .0460(10)
C(16) .3606(2) -.2491(4) .1749(2) .0600(10)
C(17) .4130(2) -.3676(5) .1455(2) .088(2)
H(1A) .3558 .2889 .2821 .080
H(1B) .3011 .2535 .3392 .080
H(2A) .4211 .4123 .4995 .080
H(2B) .3382 .3244 .4637 .080
H(1C) .6154 .0915 .0696 .050
H(3A) .4725 .2190 .2017 .080
H(4A) .4189 .1037 .0482 .080
H(1WA) .6207 .3062 .3644 .050
H(1WB) .6529 .2362 .3120 .050
H(2WA) .7508 .1330 .4184 .050
H(2WB) .7834 -.0026 .4749 .050
H(6A) .2383 .4929 .6699 .080
H(6B) .1655 .4854 .7084 .080
H(7A) .1088 .2726 .6281 .080
H(7B) .1831 .2745 .5907 .080
H(8A) .0721 .4138 .5103 .080
H(8B) .0715 .5280 .5811 .080
H(8C) .1462 .5299 .5435 .080
H(9A) .2718 .1318 .6797 .080
H(9B) .3357 .1349 .7606 .080
H(10A) .3997 .3550 .7178 .080
H(10B) .3375 .3423 .6356 .080
H(11A) .4583 .2090 .6321 .080
H(11B) .4480 .0991 .7013 .080
H(11C) .3854 .0863 .6185 .080
H(12A) .2648 -.0443 .3306 .080
H(12B) .3373 -.0564 .2929 .080
H(13A) .3879 -.2782 .3703 .080
H(13B) .3158 -.2626 .4100 .080
H(14A) .4329 -.1417 .4889 .080
H(14B) .4376 -.0262 .4197 .080
H(14C) .3650 -.0105 .4597 .080
H(15A) .2708 -.4073 .1799 .080
H(15B) .3382 -.3990 .2586 .080
H(16A) .3952 -.1755 .2107 .080
H(16B) .3285 -.1887 .1312 .080
H(17A) .4487 -.3131 .1195 .080
H(17B) .4452 -.4270 .1895 .080
H(17C) .3781 -.4403 .1094 .080
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S(1) C(1) N(1) . . 121.3(2) yes
S(1) C(1) N(2) . . 121.8(2) yes
N(1) C(1) N(2) . . 116.8(2) yes
O(1) C(2) O(2) . . 122.3(3) yes
O(1) C(2) C(3) . . 114.3(2) yes
O(2) C(2) C(3) . . 123.4(3) yes
C(2) C(3) C(4) . . 124.4(3) yes
C(3) C(4) C(5) . . 124.2(3) yes
C(4) C(5) O(3) . . 117.3(2) yes
C(4) C(5) O(4) . . 117.9(2) yes
O(3) C(5) O(4) . . 124.8(3) yes
C(6) N(3) C(9) . . 111.10(10) no
C(6) N(3) C(6) . 2_556 106.0(3) no
C(9) N(3) C(6) . 2_556 111.50(10) no
C(6) N(3) C(9) . 2_556 111.50(10) no
C(9) N(3) C(9) . 2_556 105.8(3) no
C(6) N(3) C(9) 2_556 2_556 111.10(10) no
N(3) C(6) C(7) . . 116.4(2) no
C(6) C(7) C(8) . . 109.9(3) no
N(3) C(9) C(10) . . 116.6(2) no
C(9) C(10) C(11) . . 110.3(3) no
C(12) N(4) C(15) . . 110.70(10) no
C(12) N(4) C(12) . 2_555 107.5(2) no
C(15) N(4) C(12) . 2_555 110.50(10) no
C(12) N(4) C(15) . 2_555 110.50(10) no
C(15) N(4) C(15) . 2_555 107.1(3) no
C(12) N(4) C(15) 2_555 2_555 110.70(10) no
N(4) C(12) C(13) . . 115.7(2) no
C(12) C(13) C(14) . . 110.9(2) no
N(4) C(15) C(16) . . 115.1(2) no
C(15) C(16) C(17) . . 110.5(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S(1) C(1) . 1.701(3) yes
C(1) N(1) . 1.319(3) yes
C(1) N(2) . 1.328(4) yes
O(1) C(2) . 1.309(4) yes
O(2) C(2) . 1.205(3) yes
C(2) C(3) . 1.471(4) yes
C(3) C(4) . 1.316(3) yes
C(4) C(5) . 1.502(4) yes
C(5) O(3) . 1.247(3) yes
C(5) O(4) . 1.241(4) yes
N(3) C(6) . 1.518(3) no
N(3) C(9) . 1.515(3) no
N(3) C(6) 2_556 1.518(3) no
N(3) C(9) 2_556 1.515(3) no
C(6) C(7) . 1.503(4) no
C(7) C(8) . 1.487(5) no
C(9) C(10) . 1.511(4) no
C(10) C(11) . 1.502(5) no
N(4) C(12) . 1.523(3) no
N(4) C(15) . 1.518(3) no
N(4) C(12) 2_555 1.523(3) no
N(4) C(15) 2_555 1.518(3) no
C(12) C(13) . 1.509(4) no
C(13) C(14) . 1.506(4) no
C(15) C(16) . 1.511(5) no
C(16) C(17) . 1.501(5) no
