#------------------------------------------------------------------------------
#$Date: 2022-09-28 15:56:03 +0200 (Wed 28 de Sep de 2022) $
#$Revision: 278244 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/16/2101626.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_2101626
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_paper_doi               10.1107/S010876819600451X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C5 H16 N4 O3 S'
_chemical_formula_weight         212.30
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   15.720(3)
_cell_length_b                   8.218(2)
_cell_length_c                   8.709(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291
_cell_measurement_theta_max      14
_cell_measurement_theta_min      6
_cell_volume                     1125.1(4)
_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  0.1077
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1948
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        +-1.1
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   '\y scan'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.29
_refine_ls_goodness_of_fit_obs   1.34
_refine_ls_hydrogen_treatment    'H atoms refined using a riding model'
_refine_ls_number_parameters     71
_refine_ls_number_reflns         579
_refine_ls_R_factor_obs          0.073
_refine_ls_shift/esd_max         0.038
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fₒ) + 0.0001|Fₒ|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.080
_reflns_number_observed          579
_reflns_number_total             955
_reflns_observed_criterion       |F~o~|>4\s(|F~o~|)
_cod_data_source_file            cr0511.cif
_cod_data_source_block           cr0511c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.0001|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~) + 0.0001|F~o~|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1125.1(6)
_cod_original_formula_sum        'C5 H16 N4 O3 S1'
_cod_database_code               2101626
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 x+1/2,-y+1/2,-z+1/2
4 -x,y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 -x+1/2,y+1/2,z+1/2
8 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) .5407(2) .2500 -.0454(3) .0720(10)
C(1) .5135(4) .2500 .1441(8) .0550(10)
N(1) .5036(3) .1119(5) .2192(5) .0700(10)
N(2) .3868(5) .2500 .5551(8) .0820(10)
O(1) .4191(6) .1276(8) .5220(7) .1860(10)
O(2) .3220(7) .2500 .6250(12) .1980(10)
N(3) .2439(4) .2500 1.0169(7) .0630(10)
C(2) .2968(4) .1013(7) .9932(8) .1000(10)
C(3) .1728(6) .2500 .9106(12) .1030(10)
C(4) .2115(8) .2500 1.1774(10) .1130(10)
H(1A) .5070 .0163 .1506 .100
H(1B) .4836 .1132 .3132 .100
H(2A) .3146 .1073 .8947 .120
H(2B) .3397 .1046 1.0575 .120
H(2C) .2605 .0008 1.0093 .120
H(3A) .1884 .2500 .8092 .120
H(3B) .1334 .1551 .9248 .120
H(4A) .2527 .2500 1.2473 .120
H(4B) .1802 .3499 1.1927 .120
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
C(2) N(3) C(3) 109.9(4) no
C(3) N(3) C(4) 109.6(7) no
O(1) N(2) O(2) 120.1(5) yes
C(2) N(3) C(4) 108.7(5) 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) 1.705(8) yes
N(2) O(2) 1.188(13) yes
N(3) C(2) 1.492(7) no
N(3) C(4) 1.487(11) no
C(1) N(1) 1.319(6) yes
N(2) O(1) 1.163(8) yes
N(3) C(3) 1.451(12) no
