#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:08:28 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/85/2008525.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_2008525
loop_
_publ_author_name
'Chen, Tianlang'
'Xiao, Shenxiu'
'Zhong, Boyu'
'Stern, Charlotte L.'
'Ellis, Donald E.'
_publ_section_title
;
 Uronium sulfate, [OHC(NH₂)₂]₂(SO₄)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              994
_journal_page_last               996
_journal_paper_doi               10.1107/S0108270198014619
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[C(OH)(NH~2~)~2~].SO~4~'
_chemical_formula_moiety         '(C H5 N2 O)1 1+, S O4'
_chemical_formula_sum            'C2 H10 N4 O6 S'
_chemical_formula_weight         218.18
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.594(2)
_cell_length_b                   7.461(4)
_cell_length_c                   22.920(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153.2
_cell_measurement_theta_max      13.0
_cell_measurement_theta_min      12.0
_cell_volume                     1811.6(11)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1997)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    ?
_diffrn_ambient_temperature      153.2
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       ω-θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.01199
_diffrn_reflns_av_sigmaI/netI    0.042
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            2188
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        -0.38
_diffrn_standards_interval_count 90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.368
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   'analytical (de Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_meas      ?
_exptl_crystal_description       columnar
_exptl_crystal_F_000             912.00
_exptl_crystal_size_max          0.77
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.33
_refine_ls_extinction_coef       '7.7(4) x 10^-7^'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   2.217
_refine_ls_goodness_of_fit_ref   2.440
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     159
_refine_ls_number_reflns         1404
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.023
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00002|Fo|²]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0660
_refine_ls_wR_factor_ref         0.034
_reflns_number_gt                1404
_reflns_number_total             2078
_reflns_threshold_expression     I>3.00σ(I)
_cod_data_source_file            bk1397.cif
_cod_data_source_block           '_S63F'
_cod_depositor_comments
;
 Changing the values of the '_geom_angle_atom_site_label_3' to match those
 of the '_atom_site_label' label in order to relate data from different loops.

 Antanas Vaitkus,
 2017-03-03

Moving '_atom_site_refinement_flags' tag from the 7th to the 9th loop position 
in '_atom_site' loop in accordance to data.

Antanas Vaitkus,
2015-03-24

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:
data name '_geom_bond_atom_site_label_D' replaced with
'_geom_hbond_atom_site_label_D' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_bond_atom_site_label_H' replaced with
'_geom_hbond_atom_site_label_H' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_bond_atom_site_label_A' replaced with
'_geom_hbond_atom_site_label_A' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_bond_distance_DH' replaced with '_geom_hbond_distance_DH'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_distance_HA' replaced with
'_geom_hbond_distance_HA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_distance_DA' replaced with
'_geom_hbond_distance_DA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_angle_DHA' replaced with '_geom_hbond_angle_DHA' as
specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_site_symmetry_A' replaced with
'_geom_hbond_site_symmetry_A' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 5005 2017-03-03 11:38:54Z antanas 
;
_cod_original_cell_volume        1811.6(9)
_cod_database_code               2008525
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'1/2+x,1/2-y,  -z'
'  -x,1/2+y,1/2-z'
'1/2-x,  -y,1/2+z'
'  -x,  -y,  -z'
'1/2-x,1/2+y,  +z'
'  +x,1/2-y,1/2+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
_atom_site_occupancy
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
S1 0.95411(3) 0.30936(4) 0.38094(1) 0.02203(8) 1.000 Uani d ?
O1 0.86825(8) 0.4091(1) 0.34148(4) 0.0285(2) 1.000 Uani d ?
O2 1.01175(7) 0.1598(1) 0.34839(4) 0.0254(2) 1.000 Uani d ?
O3 0.87863(8) 0.2379(1) 0.43015(3) 0.0274(2) 1.000 Uani d ?
O4 1.05220(8) 0.4291(1) 0.40370(4) 0.0281(2) 1.000 Uani d ?
O5 0.76126(9) 0.2689(1) 0.25174(4) 0.0330(2) 1.000 Uani d ?
O6 0.94732(9) 0.1767(1) 0.53462(4) 0.0332(3) 1.000 Uani d ?
N1 0.9559(1) 0.1673(2) 0.22485(5) 0.0297(3) 1.000 Uani d ?
N2 0.7857(1) 0.1529(2) 0.16318(5) 0.0328(3) 1.000 Uani d ?
N3 1.1345(1) 0.3173(2) 0.51731(5) 0.0290(3) 1.000 Uani d ?
N4 1.0969(1) 0.1662(2) 0.60257(5) 0.0289(3) 1.000 Uani d ?
C1 0.8359(1) 0.1943(2) 0.21335(5) 0.0252(3) 1.000 Uani d ?
C2 1.0611(1) 0.2207(2) 0.55080(5) 0.0241(3) 1.000 Uani d ?
H1 0.803(1) 0.308(2) 0.2821(7) 0.047(5) 1.000 Uiso d ?
H2 1.006(1) 0.118(2) 0.1991(6) 0.044(5) 1.000 Uiso d ?
H3 0.981(1) 0.172(2) 0.2597(7) 0.042(5) 1.000 Uiso d ?
H4 0.706(1) 0.176(2) 0.1559(6) 0.039(4) 1.000 Uiso d ?
H5 0.827(1) 0.094(2) 0.1400(6) 0.039(4) 1.000 Uiso d ?
H6 0.933(2) 0.207(2) 0.5007(8) 0.059(6) 1.000 Uiso d ?
H7 1.106(1) 0.358(2) 0.4840(6) 0.025(4) 1.000 Uiso d ?
H8 1.211(1) 0.336(2) 0.5304(6) 0.041(4) 1.000 Uiso d ?
H9 1.172(1) 0.181(2) 0.6117(6) 0.035(4) 1.000 Uiso d ?
H10 1.056(1) 0.090(2) 0.6189(6) 0.031(4) 1.000 Uiso d ?
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
S1 0.0176(2) 0.0293(2) 0.0192(2) -0.0002(1) 0.0005(1) 0.0016(1)
O1 0.0263(5) 0.0334(5) 0.0257(4) 0.0074(4) -0.0051(4) -0.0005(4)
O2 0.0231(4) 0.0311(5) 0.0221(4) 0.0042(4) 0.0033(4) 0.0019(4)
O3 0.0198(4) 0.0405(6) 0.0218(4) -0.0055(4) 0.0031(4) -0.0001(4)
O4 0.0237(4) 0.0347(5) 0.0258(4) -0.0079(4) -0.0019(4) 0.0047(4)
O5 0.0233(4) 0.0522(6) 0.0236(4) 0.0073(5) -0.0008(4) -0.0099(5)
O6 0.0234(5) 0.0497(6) 0.0266(5) -0.0109(5) -0.0043(4) 0.0040(5)
N1 0.0213(5) 0.0463(8) 0.0215(6) 0.0061(6) -0.0010(5) -0.0046(6)
N2 0.0225(6) 0.0506(8) 0.0254(6) 0.0122(6) -0.0034(5) -0.0108(6)
N3 0.0187(5) 0.0430(7) 0.0254(6) -0.0037(6) -0.0034(5) 0.0058(6)
N4 0.0253(6) 0.0328(7) 0.0287(6) -0.0055(6) -0.0029(5) 0.0051(6)
C1 0.0218(6) 0.0305(7) 0.0233(6) 0.0029(6) 0.0011(5) 0.0009(6)
C2 0.0202(6) 0.0266(7) 0.0256(6) -0.0000(6) -0.0010(5) -0.0034(6)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S 0.110 0.124
;International Tables for Crystallography
(Vol. C)
;
O 0.008 0.006
;International Tables for Crystallography
(Vol. C)
;
N 0.004 0.003
;International Tables for Crystallography
(Vol. C)
;
C 0.002 0.002
;International Tables for Crystallography
(Vol. C)
;
H 0.000 0.000
;International Tables for Crystallography
(Vol. C)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 -3 10
3 3 9
-5 2 6
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O4 S1 O2 110.34(8)
O4 S1 O3 109.33(8)
O4 S1 O1 110.23(8)
O2 S1 O3 109.64(8)
O2 S1 O1 108.98(8)
O3 S1 O1 108.28(8)
H1 O1 O5 2.9(8)
H6 O3 O6 3.8(9)
N2 C1 O5 116.6(2)
N2 C1 N1 122.4(2)
N3 C2 N4 122.0(2)
N3 C2 O6 121.40(10)
N4 C2 O6 116.60(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O4 1.467(1) . . ?
S1 O2 1.475(1) . . ?
S1 O3 1.482(1) . . ?
S1 O1 1.483(1) . . ?
O5 H1 0.87(2) . . ?
O5 C1 1.307(2) . . ?
O6 H6 0.83(3) . . ?
O6 C2 1.303(2) . . ?
N1 H3 0.84(3) . . ?
N1 H2 0.88(2) . . ?
N1 C1 1.314(2) . . ?
N2 H5 0.81(2) . . ?
N2 H4 0.88(2) . . ?
N2 C1 1.304(2) . . ?
N3 H8 0.87(2) . . ?
N3 H7 0.88(2) . . ?
N3 C2 1.309(2) . . ?
N4 H10 0.81(2) . . ?
N4 H9 0.83(2) . . ?
N4 C2 1.311(3) . . ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O1 H1 1.70(2) . no
O1 O5 2.571(2) . no
O2 N2 2.915(2) 8 no
O2 N4 2.916(3) 5_756 no
O3 H6 1.73(3) . no
O3 O6 2.544(2) . no
O3 N3 2.882(2) 2_456 no
O4 N2 2.843(2) 3_755 no
O4 N3 2.870(2) . no
O1 H1 1.70(2) . ?
O5 N2 2.221(2) . ?
O5 N1 2.282(2) . ?
O6 N4 2.223(2) . ?
O6 N3 2.278(2) . ?
N1 N2 2.294(2) . ?
N3 N4 2.291(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H1 O1 0.87(2) 1.70(2) 2.571(2) 171(2) .
O6 H6 O3 0.83(3) 1.73(3) 2.544(2) 168(3) .
N1 H3 O2 0.84(3) 2.06(3) 2.893(2) 169(2) .
N2 H4 O2 0.88(2) 2.07(2) 2.915(2) 163(2) 8_455
N2 H5 O4 0.81(2) 2.04(2) 2.843(2) 169(2) 3_745
N3 H7 O4 0.88(2) 2.00(2) 2.870(2) 173(2) .
N3 H8 O3 0.87(2) 2.07(2) 2.882(2) 154(2) 2_556
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 17215419
