#------------------------------------------------------------------------------
#$Date: 2017-01-30 16:25:52 +0200 (Mon, 30 Jan 2017) $
#$Revision: 191097 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/71/2007193.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_2007193
loop_
_publ_author_name
'Todor Todorov'
'Rosica Petrova'
'Krasimir Kossev'
'Josef Macíček'
'Olyana Angelova'
_publ_section_title
;
 Magnesium Sulfate Tetraurea Monohydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              456
_journal_page_last               458
_journal_paper_doi               10.1107/S0108270197012912
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Mg (S O4) (C H4 N2 O)4 (H2 O)]'
_chemical_formula_moiety         'Mg (O4 C4 N8 H16), (H2 O), (S O4)'
_chemical_formula_sum            'C4 H18 Mg N8 O9 S'
_chemical_formula_weight         378.61
_chemical_name_systematic        'Magnesium sulfate tetraurea monohydrate'
_space_group_IT_number           14
_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           'SDP/PDP V3.0 (Enraf-Nonius, 1985)'
_audit_creation_method           'KAPPA (Macicek, 1992. Unpublished)'
_cell_angle_alpha                90
_cell_angle_beta                 93.07(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.345(2)
_cell_length_b                   14.683(4)
_cell_length_c                   11.244(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    292
_cell_measurement_theta_max      21.78
_cell_measurement_theta_min      20.32
_cell_volume                     1540.6(7)
_computing_data_collection       'CAD4 software (Enraf-Nonius, 1988)'
_computing_data_reduction        'SDP/PDP (Enraf-Nonius, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'KAPPA (Macíček, Unpublished)'
_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 diffractometer'
_diffrn_measurement_method       ω--2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6440
_diffrn_reflns_theta_max         26.0
_diffrn_standards_decay_%        1.7
_diffrn_standards_interval_count 500
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.29
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_meas      ?
_exptl_crystal_description       elongated
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.320
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2240
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.030
_refine_ls_shift/su_max          0.092
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F)+(0.040*F)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.047
_reflns_number_gt                2240
_reflns_number_total             3025
_reflns_threshold_expression     'I > 3.0σ(I)'
_cod_data_source_file            na1321.cif
_cod_data_source_block           LRSA1226
_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        1540.6(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2007193
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-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 .62094(7) .32465(5) .33929(6) .0191(2) Uani ? ?
S S .30963(5) .43781(3) .29567(5) .01980(10) Uani ? ?
O11 O .2227(2) .43920(10) .18440(10) .0347(4) Uani ? ?
O12 O .4058(2) .35760(10) .29660(10) .0310(4) Uani ? ?
O13 O .2173(2) .43160(10) .3964(2) .0437(5) Uani ? ?
O14 O .3952(2) .52140(10) .3081(2) .0379(4) Uani ? ?
OW O .6493(2) .45570(10) .40930(10) .0349(4) Uani ? ?
O1 O .83660(10) .30450(10) .38180(10) .0251(4) Uani ? ?
O2 O .6729(2) .36740(10) .17120(10) .0311(4) Uani ? ?
O3 O .5661(2) .26690(10) .49790(10) .0340(4) Uani ? ?
O4 O .6069(2) .19700(10) .26130(10) .0288(4) Uani ? ?
C1 C .9098(2) .25990(10) .4578(2) .0231(5) Uani ? ?
C2 C .6841(2) .4367(2) .1067(2) .0293(5) Uani ? ?
C3 C .4835(2) .2625(2) .5823(2) .0243(5) Uani ? ?
C4 C .5120(2) .1378(2) .2445(2) .0292(5) Uani ? ?
N11 N .8520(2) .19250(10) .5215(2) .0302(5) Uani ? ?
N12 N 1.0508(2) .2740(2) .4752(2) .0406(5) Uani ? ?
N21 N .6192(2) .51460(10) .1284(2) .0473(6) Uani ? ?
N22 N .7657(3) .4342(2) .0136(2) .0534(6) Uani ? ?
N31 N .3671(2) .31480(10) .5860(2) .0330(5) Uani ? ?
N32 N .5088(2) .2038(2) .6707(2) .0416(5) Uani ? ?
N41 N .3730(2) .15660(10) .2616(2) .0441(6) Uani ? ?
N42 N .5441(2) .05420(10) .2081(2) .0520(7) Uani ? ?
HW1 H .5820 .4995 .3889 .0506 Uiso calc OW
HW2 H .6933 .4780 .4709 .0506 Uiso calc OW
H111 H .9099 .1596 .5786 .0506 Uiso calc N11
H112 H .7533 .1779 .5088 .0506 Uiso calc N11
H121 H 1.1047 .2395 .5333 .0506 Uiso calc N12
H122 H 1.0967 .3191 .4301 .0506 Uiso calc N12
H211 H .6303 .5655 .0776 .0506 Uiso calc N21
H212 H .5614 .5195 .1951 .0506 Uiso calc N21
H221 H .7743 .4865 -.0349 .0506 Uiso calc N22
H222 H .8154 .3798 -.0043 .0506 Uiso calc N22
H311 H .3074 .3097 .6514 .0506 Uiso calc N31
H312 H .3435 .3567 .5237 .0506 Uiso calc N31
H321 H .4463 .2009 .7345 .0506 Uiso calc N32
H322 H .5895 .1645 .6699 .0506 Uiso calc N32
H411 H .3026 .1105 .2478 .0506 Uiso calc N41
H412 H .3453 .2154 .2870 .0506 Uiso calc N41
H421 H .4705 .0101 .1953 .0506 Uiso calc N42
H422 H .6407 .0388 .1951 .0506 Uiso calc N42
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
1 5 2
-1 2 4
2 4 2
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
O12 Mg OW 1 1 88.55(7) no
O12 Mg O1 1 1 174.90(7) no
O12 Mg O2 1 1 89.42(7) no
O12 Mg O3 1 1 90.74(7) no
O12 Mg O4 1 1 94.22(6) no
OW Mg O1 1 1 86.68(7) no
OW Mg O2 1 1 91.91(7) no
OW Mg O3 1 1 94.85(7) no
OW Mg O4 1 1 175.27(7) no
O1 Mg O2 1 1 88.92(7) no
O1 Mg O3 1 1 91.46(6) no
O1 Mg O4 1 1 90.42(6) no
O2 Mg O3 1 1 173.24(8) no
O2 Mg O4 1 1 84.30(7) no
O3 Mg O4 1 1 88.94(7) no
O11 S O12 1 1 109.20(10) no
O11 S O13 1 1 110.00(10) no
O11 S O14 1 1 110.30(10) no
O12 S O13 1 1 109.10(10) no
O12 S O14 1 1 109.73(9) no
O13 S O14 1 1 108.60(10) no
O1 C1 N11 1 1 121.7(2) no
O1 C1 N12 1 1 121.2(2) no
N11 C1 N12 1 1 117.0(2) no
O2 C2 N21 1 1 122.7(2) no
O2 C2 N22 1 1 120.1(2) no
N21 C2 N22 1 1 117.3(2) no
O3 C3 N31 1 1 121.9(2) no
O3 C3 N32 1 1 120.5(2) no
N31 C3 N32 1 1 117.6(2) no
O4 C4 N41 1 1 121.2(2) no
O4 C4 N42 1 1 121.1(2) no
N41 C4 N42 1 1 117.7(2) no
HW1 OW HW2 1 1 103.19 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
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 O12 . 1 2.098(2) yes
Mg OW . 1 2.091(2) yes
Mg O1 . 1 2.067(2) yes
Mg O2 . 1 2.073(2) yes
Mg O3 . 1 2.064(2) yes
Mg O4 . 1 2.071(2) yes
S O11 . 1 1.456(2) yes
S O12 . 1 1.482(2) yes
S O13 . 1 1.463(2) yes
S O14 . 1 1.468(2) yes
O1 C1 . 1 1.251(3) no
C1 N11 . 1 1.351(3) no
C1 N12 . 1 1.337(3) no
O2 C2 . 1 1.258(3) no
C2 N21 . 1 1.323(3) no
C2 N22 . 1 1.328(3) no
O3 C3 . 1 1.256(3) no
C3 N31 . 1 1.335(3) no
C3 N32 . 1 1.327(3) no
O4 C4 . 1 1.249(3) no
C4 N41 . 1 1.352(3) no
C4 N42 . 1 1.333(3) no
OW HW1 . 1 .92 no
OW HW2 . 1 .85 no
N11 H111 . 1 .950 no
N11 H112 . 1 .950 no
N12 H121 . 1 .950 no
N12 H122 . 1 .950 no
N21 H211 . 1 .950 no
N21 H212 . 1 .950 no
N22 H221 . 1 .950 no
N22 H222 . 1 .950 no
N31 H311 . 1 .950 no
N31 H312 . 1 .950 no
N32 H321 . 1 .950 no
N32 H322 . 1 .950 no
N41 H411 . 1 .950 no
N41 H412 . 1 .950 no
N42 H421 . 1 .950 no
N42 H422 . 1 .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_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
OW HW1 O14 1_555 0.92 1.95 2.752(2) 145 yes
OW HW2 O13 3_666 0.85 2.13 2.960(2) 164 yes
N11 H111 O12 2_555 ? 2.47 3.194(3) 133 yes
N11 H111 O2 2_555 ? 2.65 3.473(2) 146 yes
N11 H112 O3 1_555 ? 2.18 2.886(2) 130 yes
N12 H121 O2 2_555 ? 2.27 3.195(3) 163 yes
N12 H122 O13 1_655 ? 2.05 2.951(3) 159 yes
N21 H211 N11 4_655 ? 2.18 3.128(3) 173 yes
N21 H212 O14 1_555 ? 2.06 2.988(3) 165 yes
N22 H221 O11 3_665 ? 2.00 2.907(3) 158 yes
N31 H311 O4 2_455 ? 2.30 3.215(3) 161 yes
N31 H312 O13 1_555 ? 2.11 3.021(3) 159 yes
N32 H321 O1 2_455 ? 1.99 2.941(3) 173 yes
N32 H322 O11 2_555 ? 1.97 2.897(3) 166 yes
N41 H411 O14 4_545 ? 2.32 3.259(3) 168 yes
N41 H412 O12 1_555 ? 2.16 2.990(3) 145 yes
N42 H421 O13 4_545 ? 2.30 3.207(3) 160 yes
N42 H422 OW 4_645 ? 2.64 3.528(3) 156 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 15.4(3) no
Mg O2 C2 N21 -20.5(4) no
Mg O3 C3 N31 1.4(4) no
Mg O4 C4 N41 12.3(4) no
