#------------------------------------------------------------------------------
#$Date: 2017-01-30 16:25:52 +0200 (Mon, 30 Jan 2017) $
#$Revision: 191097 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/79/2007974.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_2007974
loop_
_publ_author_name
'Todor Todorov'
'Rosica Petrova'
'Krasimir Kossev'
'Josef Macíček'
'Olyana Angelova'
_publ_section_title
;
 Magnesium Sulfate Hexaurea Hemihydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1758
_journal_page_last               1760
_journal_paper_doi               10.1107/S0108270198007070
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Mg (C H4 N2 O)6] S O4 , 0.5(H2 O)'
_chemical_formula_moiety         '[Mg (C H4 N2 O)6] (S O4) , 0.5(H2 O)'
_chemical_formula_sum            'C6 H25 Mg N12 O10.5 S'
_chemical_formula_weight         489.71
_chemical_name_systematic        'Magnesium Sulfate Hexaurea Hemihydrate'
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_type_scat_source           'SDP/PDP (Enraf-Nonius, 1985)'
_audit_creation_method           'KAPPA (Macicek, 1992. Unpublished)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.316(5)
_cell_length_b                   19.798(5)
_cell_length_c                   14.484(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    292
_cell_measurement_theta_max      21.68
_cell_measurement_theta_min      21.08
_cell_volume                     4391.9(19)
_computing_data_collection       'CAD-4 Manual (Enraf-Nonius, 1988)'
_computing_data_reduction        'SDP/PDP  (Enraf-Nonius, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'KAPPA (Macíček, 1992)'
_computing_structure_refinement  SDP/PDP
_computing_structure_solution    'MULTAN11/82 (Main et al., 1982)'
_diffrn_ambient_temperature      292
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4304
_diffrn_reflns_theta_max         26
_diffrn_standards_decay_%        -4.7
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.25
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.484
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    75
_refine_ls_number_parameters     276
_refine_ls_number_reflns         2867
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.050
_refine_ls_shift/su_max          0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F)+(0.03F)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.063
_reflns_number_gt                2867
_reflns_number_total             4304
_reflns_threshold_expression     'I > 2.0σ(I)'
_cod_data_source_file            na1345.cif
_cod_data_source_block           LRSA2222
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-30

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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 
;
_cod_original_cell_volume        4392(3)
_cod_database_code               2007974
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2-x,1/2-y,+z
1/2+x,-y,1/2-z
-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2+y,-z
1/2-x,+y,1/2+z
+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Mg Mg 0.26477(7) 0.52394(5) -0.02000(7) 0.0224(2) Uani d ?
S S -0.02102(6) 0.73736(4) 0.22500(5) 0.0257(2) Uani d ?
O11 O 0.0717(2) 0.74470(10) 0.2490(2) 0.0436(7) Uani d ?
O12 O -0.0452(2) 0.66710(10) 0.2391(2) 0.0457(7) Uani d ?
O13 O -0.0734(2) 0.78210(10) 0.2830(2) 0.0493(8) Uani d ?
O14 O -0.0325(2) 0.75540(10) 0.1272(2) 0.0434(7) Uani d ?
O1 O 0.2278(2) 0.55630(10) 0.11110(10) 0.0339(6) Uani d ?
O2 O 0.2082(2) 0.43050(10) 0.0129(2) 0.0294(6) Uani d ?
O3 O 0.3261(2) 0.61610(10) -0.0495(2) 0.0311(6) Uani d ?
O4 O 0.1490(2) 0.55800(10) -0.0724(2) 0.0374(6) Uani d ?
O5 O 0.3027(2) 0.49040(10) -0.15100(10) 0.0319(6) Uani d ?
O6 O 0.38220(10) 0.48980(10) 0.0310(2) 0.0324(6) Uani d ?
C1 C 0.1878(2) 0.6063(2) 0.1425(2) 0.0298(8) Uani d ?
C2 C 0.1576(2) 0.3925(2) -0.0315(2) 0.0296(8) Uani d ?
C3 C 0.3793(2) 0.6512(2) -0.0039(2) 0.0318(9) Uani d ?
C4 C 0.1143(3) 0.6047(2) -0.1171(2) 0.0362(9) Uani d ?
C5 C 0.3314(2) 0.4365(2) -0.1836(2) 0.0311(9) Uani d ?
C6 C 0.4088(2) 0.4494(2) 0.0922(2) 0.0299(8) Uani d ?
N11 N 0.1741(2) 0.6627(2) 0.0931(2) 0.0510(10) Uani d ?
N12 N 0.1581(2) 0.6067(2) 0.2291(2) 0.0442(9) Uani d ?
N21 N 0.1005(2) 0.4170(2) -0.0914(2) 0.0560(10) Uani d ?
N22 N 0.1561(2) 0.32640(10) -0.0158(2) 0.0436(9) Uani d ?
N31 N 0.4033(2) 0.6365(2) 0.0808(2) 0.0580(10) Uani d ?
N32 N 0.4131(3) 0.7078(2) -0.0394(2) 0.0600(10) Uani d ?
N41 N 0.1580(3) 0.6424(2) -0.1735(3) 0.0940(10) Uani d ?
N42 N 0.0314(2) 0.6212(2) -0.1037(3) 0.0800(10) Uani d ?
N51 N 0.3556(2) 0.3851(2) -0.1297(2) 0.0510(10) Uani d ?
N52 N 0.3400(3) 0.4284(2) -0.2747(2) 0.0560(10) Uani d ?
N61 N 0.3583(2) 0.4017(2) 0.1249(3) 0.0650(10) Uani d ?
N62 N 0.4898(2) 0.4535(2) 0.1241(2) 0.0505(9) Uani d ?
OW O 0.25000 0.25000 0.6411(3) 0.0610(10) Uani d ?
HW1 H 0.2007 0.2410 0.6791 0.0506 Uiso calc OW
H111 H 0.1430 0.6992 0.1201 0.0506 Uiso calc N11
H112 H 0.1940 0.6659 0.0311 0.0506 Uiso calc N11
H121 H 0.1276 0.6450 0.2521 0.0506 Uiso calc N12
H122 H 0.1673 0.5686 0.2675 0.0506 Uiso calc N12
H211 H 0.0628 0.3874 -0.1243 0.0506 Uiso calc N21
H212 H 0.0965 0.4644 -0.1007 0.0506 Uiso calc N21
H221 H 0.1175 0.2982 -0.0498 0.0506 Uiso calc N22
H222 H 0.1936 0.3073 0.0293 0.0506 Uiso calc N22
H311 H 0.4434 0.6648 0.1124 0.0506 Uiso calc N31
H312 H 0.3808 0.5973 0.1103 0.0506 Uiso calc N31
H321 H 0.4528 0.7341 -0.0042 0.0506 Uiso calc N32
H322 H 0.3970 0.7217 -0.0998 0.0506 Uiso calc N32
H411 H 0.1296 0.6776 -0.2064 0.0506 Uiso calc N41
H412 H 0.2188 0.6349 -0.1814 0.0506 Uiso calc N41
H421 H 0.0055 0.6568 -0.1379 0.0506 Uiso calc N42
H422 H -0.0019 0.5974 -0.0588 0.0506 Uiso calc N42
H511 H 0.3770 0.3443 -0.1558 0.0506 Uiso calc N51
H512 H 0.3518 0.3897 -0.0645 0.0506 Uiso calc N51
H521 H 0.3617 0.3870 -0.2988 0.0506 Uiso calc N52
H522 H 0.3240 0.4639 -0.3153 0.0506 Uiso calc N52
H611 H 0.3793 0.3716 0.1710 0.0506 Uiso calc N61
H612 H 0.3004 0.3970 0.1021 0.0506 Uiso calc N61
H621 H 0.5094 0.4229 0.1702 0.0506 Uiso calc N62
H622 H 0.5283 0.4869 0.1004 0.0506 Uiso calc N62
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
S 0.110 0.124
Mg 0.042 0.036
O 0.008 0.006
N 0.004 0.003
C 0.002 0.002
H 0.000 0.000
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
3 7 1
2 7 2
0 8 0
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
Mg O1 C1 1 1 135.1(2) yes
Mg O2 C2 1 1 131.7(2) yes
Mg O3 C3 1 1 131.7(2) yes
Mg O4 C4 1 1 143.8(2) yes
Mg O5 C5 1 1 135.4(2) yes
Mg O6 C6 1 1 138.0(2) yes
O1 Mg O2 1 1 87.23(9) no
O1 Mg O3 1 1 92.30(10) no
O1 Mg O4 1 1 90.10(10) no
O1 Mg O5 1 1 179.30(10) no
O1 Mg O6 1 1 90.60(10) no
O2 Mg O3 1 1 177.50(10) no
O2 Mg O4 1 1 91.00(10) no
O2 Mg O5 1 1 92.36(9) no
O2 Mg O6 1 1 89.40(10) no
O3 Mg O4 1 1 91.50(10) no
O3 Mg O5 1 1 88.11(9) no
O3 Mg O6 1 1 88.10(10) no
O4 Mg O5 1 1 90.50(10) no
O4 Mg O6 1 1 179.20(10) no
O5 Mg O6 1 1 88.80(10) no
O11 S O12 1 1 108.0(2) no
O11 S O13 1 1 109.6(2) no
O11 S O14 1 1 108.6(2) no
O12 S O13 1 1 111.1(2) no
O12 S O14 1 1 109.7(2) no
O13 S O14 1 1 109.9(2) no
O1 C1 N11 1 1 122.7(3) no
O1 C1 N12 1 1 120.9(3) no
N11 C1 N12 1 1 116.3(3) no
O2 C2 N21 1 1 121.6(3) no
O2 C2 N22 1 1 120.8(3) no
N21 C2 N22 1 1 117.5(3) no
O3 C3 N31 1 1 123.2(3) no
O3 C3 N32 1 1 120.8(3) no
N31 C3 N32 1 1 115.9(3) no
O4 C4 N41 1 1 122.3(4) no
O4 C4 N42 1 1 121.0(4) no
N41 C4 N42 1 1 116.6(4) no
O5 C5 N51 1 1 122.0(3) no
O5 C5 N52 1 1 120.7(3) no
N51 C5 N52 1 1 117.3(3) no
O6 C6 N61 1 1 121.4(3) no
O6 C6 N62 1 1 120.6(3) no
N61 C6 N62 1 1 118.0(3) no
H111 N11 H112 1 1 120.00 no
H121 N12 H122 1 1 120.00 no
H211 N21 H212 1 1 120.00 no
H221 N22 H222 1 1 120.00 no
H311 N31 H312 1 1 120.00 no
H321 N32 H322 1 1 120.00 no
H411 N41 H412 1 1 120.00 no
H421 N42 H422 1 1 120.00 no
H511 N51 H512 1 1 120.00 no
H521 N52 H522 1 1 120.00 no
H611 N61 H612 1 1 120.00 no
H621 N62 H622 1 1 120.00 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mg O1 . 1 2.083(2) yes
Mg O2 . 1 2.098(3) yes
Mg O3 . 1 2.096(3) yes
Mg O4 . 1 2.043(3) yes
Mg O5 . 1 2.092(2) yes
Mg O6 . 1 2.059(3) yes
S O11 . 1 1.469(3) yes
S O12 . 1 1.455(3) yes
S O13 . 1 1.462(3) yes
S O14 . 1 1.472(3) yes
O1 C1 . 1 1.250(4) no
C1 N11 . 1 1.343(5) no
C1 N12 . 1 1.334(5) no
O2 C2 . 1 1.257(4) no
C2 N21 . 1 1.324(5) no
C2 N22 . 1 1.328(5) no
O3 C3 . 1 1.259(4) no
C3 N31 . 1 1.314(5) no
C3 N32 . 1 1.337(5) no
O4 C4 . 1 1.248(4) no
C4 N41 . 1 1.293(6) no
C4 N42 . 1 1.325(5) no
O5 C5 . 1 1.248(4) no
C5 N51 . 1 1.334(5) no
C5 N52 . 1 1.336(5) no
O6 C6 . 1 1.260(4) no
C6 N61 . 1 1.310(5) no
C6 N62 . 1 1.327(5) no
OW HW1 . 1 0.950 no
N11 H111 . 1 0.950 no
N11 H112 . 1 0.950 no
N12 H121 . 1 0.950 no
N12 H122 . 1 0.950 no
N21 H211 . 1 0.950 no
N21 H212 . 1 0.950 no
N22 H221 . 1 0.950 no
N22 H222 . 1 0.950 no
N31 H311 . 1 0.950 no
N31 H312 . 1 0.950 no
N32 H321 . 1 0.950 no
N32 H322 . 1 0.950 no
N41 H411 . 1 0.950 no
N41 H412 . 1 0.950 no
N42 H421 . 1 0.950 no
N42 H422 . 1 0.950 no
N51 H511 . 1 0.950 no
N51 H512 . 1 0.950 no
N52 H521 . 1 0.950 no
N52 H522 . 1 0.950 no
N61 H611 . 1 0.950 no
N61 H612 . 1 0.950 no
N62 H621 . 1 0.950 no
N62 H622 . 1 0.950 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
OW HW1 O13 5_566 2.07 2.987(3) 160 yes
N12 H121 O11 1_555 2.15 3.050(4) 157 yes
N12 H122 O5 7_555 2.00 2.945(4) 175 yes
N21 H211 O12 5_565 2.00 2.839(4) 146 yes
N21 H212 O4 1_555 2.06 2.901(4) 147 yes
N22 H221 O14 5_565 2.02 2.968(4) 176 yes
N22 H222 OW 7_554 2.16 3.086(4) 166 yes
N31 H311 O14 2_565 2.10 2.991(4) 156 yes
N41 H411 O11 8_564 1.89 2.829(5) 170 yes
N42 H421 O13 8_564 2.06 2.990(5) 167 yes
N61 H611 O12 3_565 1.90 2.814(4) 160 yes
N61 H612 O2 1_555 2.02 2.871(4) 147 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
Mg O1 C1 N11 -15.7(5) no
Mg O2 C2 N21 -30.5(5) no
Mg O3 C3 N31 -5.1(5) no
Mg O4 C4 N41 24.2(6) no
Mg O5 C5 N51 -8.9(5) no
Mg O6 C6 N61 20.4(5) no
