#------------------------------------------------------------------------------
#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/18/2101819.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_2101819
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         '(C4 H9 )4 N 1+, C2 H O4 1-, 2C S (N H2 )2 '
_chemical_formula_sum            'C20 H45 N5 O4 S2'
_chemical_formula_weight         483.7
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 97.34(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.854(6)
_cell_length_b                   9.992(3)
_cell_length_c                   32.04(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291
_cell_measurement_theta_max      14
_cell_measurement_theta_min      6
_cell_volume                     2811(3)
_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  0.020
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            4225
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   '\y scan (Kopfmann & Huber, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .45
_exptl_crystal_size_min          .42
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.26
_refine_ls_extinction_coef       '\c = 0.00028'
_refine_ls_extinction_method
'Fcorr = Fc(1 + 0.002\cFc²/sin2θ)^-1/4^'
_refine_ls_goodness_of_fit_obs   1.63
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     281
_refine_ls_number_reflns         2261
_refine_ls_R_factor_obs          0.055
_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         0.056
_reflns_number_observed          2261
_reflns_number_total             3931
_reflns_observed_criterion       F~o~>4\s(F~o~)
_cod_data_source_file            hr0032.cif
_cod_data_source_block           1
_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        2812(3)
_cod_database_code               2101819
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S(1) .5495(2) .61700(10) .44220(10) .0580(10)
C(1) .5306(3) .4577(3) .42460(10) .0470(10)
N(1) .4913(3) .3607(3) .44950(10) .0780(10)
N(2) .5525(3) .4222(3) .38570(10) .0620(10)
S(2) .5450(2) .06130(10) .39400(10) .0760(10)
C(2) .5960(3) -.0329(3) .35450(10) .0410(10)
N(3) .6230(3) .0206(3) .31860(10) .0630(10)
N(4) .6127(3) -.1650(3) .35870(10) .0510(10)
C(3) .7156(3) .5384(3) .28710(10) .0490(10)
C(4) .6900(3) .3864(3) .27940(10) .0530(10)
O(1) .7696(3) .5987(2) .25840(10) .0930(10)
O(2) .6855(3) .5870(2) .31980(10) .0700(10)
O(3) .7311(3) .3422(2) .24460(10) .0710(10)
O(4) .6357(3) .3189(2) .30490(10) .0810(10)
N(5) 1.1075(3) .8071(3) .38620(10) .0560(10)
C(5) 1.2066(3) .8512(3) .42620(10) .0560(10)
C(6) 1.1200(3) .9012(3) .46090(10) .0750(10)
C(7) 1.2310(3) .9433(3) .49890(10) .0750(10)
C(8) 1.3070(4) 1.0756(3) .4939(2) .0940(10)
C(9) .9978(3) .6974(3) .3953(2) .0690(10)
C(10) 1.0684(3) .5739(3) .4171(2) .0790(10)
C(11) .9496(4) .4724(3) .4233(2) .0980(10)
C(12) 1.0103(4) .3536(3) .4481(2) .1320(10)
C(13) 1.0125(3) .9234(3) .3663(2) .0680(10)
C(14) 1.1004(3) 1.0473(3) .3575(2) .0860(10)
C(15) 1.0028(4) 1.1555(3) .3386(2) .1100(10)
C(16) 1.0893(4) 1.2813(3) .3293(2) .1340(10)
C(17) 1.2181(3) .7565(3) .35720(10) .0640(10)
C(18) 1.1501(4) .6987(3) .3154(2) .0950(10)
C(19) 1.2743(4) .6433(4) .2918(2) .1340(10)
C(20) 1.2268(4) .5705(4) .2560(2) .1780(10)
H(1A) .4741 .3809 .4759 .080
H(1B) .4819 .2757 .4403 .080
H(2A) .5773 .4851 .3677 .080
H(2B) .5423 .3363 .3774 .080
H(3A) .6152 .1098 .3150 .080
H(3B) .6497 -.0315 .2979 .080
H(4A) .5966 -.2033 .3832 .080
H(4B) .6395 -.2158 .3377 .080
H(5A) 1.2712 .9226 .4191 .080
H(5B) 1.2705 .7783 .4371 .080
H(6A) 1.0548 .8309 .4686 .080
H(6B) 1.0582 .9765 .4511 .080
H(7A) 1.3074 .8749 .5037 .080
H(7B) 1.1798 .9485 .5235 .080
H(8A) 1.3777 1.0954 .5184 .080
H(8B) 1.3605 1.0706 .4698 .080
H(8C) 1.2316 1.1451 .4898 .080
H(9A) .9419 .6694 .3691 .080
H(9B) .9268 .7342 .4125 .080
H(10A) 1.1195 .5988 .4442 .080
H(10B) 1.1417 .5370 .4006 .080
H(11A) .9044 .4432 .3960 .080
H(11B) .8719 .5134 .4373 .080
H(12A) .9319 .2893 .4511 .080
H(12B) 1.0874 .3130 .4338 .080
H(12C) 1.0548 .3836 .4754 .080
H(13A) .9391 .9480 .3845 .080
H(13B) .9582 .8933 .3401 .080
H(14A) 1.1726 1.0250 .3387 .080
H(14B) 1.1550 1.0791 .3834 .080
H(15A) .9314 1.1785 .3575 .080
H(15B) .9473 1.1231 .3128 .080
H(16A) 1.0236 1.3511 .3169 .080
H(16B) 1.1441 1.3126 .3552 .080
H(16C) 1.1602 1.2570 .3130 .080
H(17A) 1.2795 .6869 .3713 .080
H(17B) 1.2846 .8286 .3518 .080
H(18A) 1.0970 .7688 .2991 .080
H(18B) 1.0792 .6290 .3198 .080
H(19A) 1.3376 .5858 .3160 .080
H(19B) 1.3356 .7159 .2839 .080
H(20A) 1.3084 .5361 .2421 .080
H(20B) 1.1663 .4976 .2641 .080
H(20C) 1.1643 .6287 .2372 .080
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) 120.6(3) yes
S(1) C(1) N(2) 122.8(3) yes
N(1) C(1) N(2) 116.6(3) yes
S(2) C(2) N(3) 121.7(2) yes
S(2) C(2) N(4) 120.8(3) yes
N(3) C(2) N(4) 117.5(3) yes
C(4) C(3) O(1) 114.7(3) yes
C(4) C(3) O(2) 119.1(3) yes
O(1) C(3) O(2) 126.2(3) yes
C(3) C(4) O(3) 114.9(3) yes
C(3) C(4) O(4) 120.2(3) yes
O(3) C(4) O(4) 124.9(3) yes
C(5) N(5) C(9) 111.1(3) no
C(5) N(5) C(13) 111.1(3) no
C(9) N(5) C(13) 107.4(2) no
C(5) N(5) C(17) 105.3(2) no
C(9) N(5) C(17) 110.8(3) no
C(13) N(5) C(17) 111.1(3) no
N(5) C(5) C(6) 115.0(3) no
C(5) C(6) C(7) 110.1(3) no
C(6) C(7) C(8) 114.3(3) no
N(5) C(9) C(10) 116.2(2) no
C(9) C(10) C(11) 111.0(3) no
C(10) C(11) C(12) 113.6(3) no
N(5) C(13) C(14) 115.7(3) no
C(13) C(14) C(15) 113.1(3) no
C(14) C(15) C(16) 113.9(3) no
N(5) C(17) C(18) 117.0(3) no
C(17) C(18) C(19) 110.5(3) no
C(18) C(19) C(20) 116.4(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S(1) C(1) 1.690(3) yes
C(1) N(1) 1.329(5) yes
C(1) N(2) 1.335(5) yes
S(2) C(2) 1.686(4) yes
C(2) N(3) 1.315(5) yes
C(2) N(4) 1.334(4) yes
C(3) C(4) 1.551(4) yes
C(3) O(1) 1.245(5) yes
C(3) O(2) 1.214(5) yes
C(4) O(3) 1.292(5) yes
C(4) O(4) 1.206(5) yes
N(5) C(5) 1.523(5) no
N(5) C(9) 1.518(4) no
N(5) C(13) 1.526(4) no
N(5) C(17) 1.521(5) no
C(5) C(6) 1.515(6) no
C(6) C(7) 1.523(5) no
C(7) C(8) 1.501(5) no
C(9) C(10) 1.512(5) no
C(10) C(11) 1.493(5) no
C(11) C(12) 1.490(6) no
C(13) C(14) 1.507(5) no
C(14) C(15) 1.467(5) no
C(15) C(16) 1.521(5) no
C(17) C(18) 1.511(6) no
C(18) C(19) 1.516(6) no
C(19) C(20) 1.378(7) no
