#------------------------------------------------------------------------------
#$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2007482.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_2007482
loop_
_publ_author_name
'Todorov, T.'
'Petrova, R.'
'Kossev, K.'
'Mac\'icek, J.'
'Angelova, O.'
_publ_section_title
;
 Hexakis(urea-<i>O</i>)magnesium Dichlorate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              927
_journal_page_last               929
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Mg (C1 H4 N2 O1)6] (Cl1 O3)2'
_chemical_formula_moiety         'C6 H24 Mg N12 O6 , 2(Cl O3)'
_chemical_formula_sum            'C6 H24 Cl2 Mg N12 O12'
_chemical_formula_weight         551.54
_chemical_melting_point          ?
_chemical_name_systematic        'Hexakis(urea)magnesium chlorate'
_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 (Enraf-Nonius, 1985)'
_cell_angle_alpha                90
_cell_angle_beta                 101.29(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.435(2)
_cell_length_b                   7.312(3)
_cell_length_c                   14.596(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    292
_cell_measurement_theta_max      21.76
_cell_measurement_theta_min      20.64
_cell_volume                     1092.1(5)
_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 (Mac\'i\<cek, 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       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5552
_diffrn_reflns_theta_max         28.0
_diffrn_standards_decay_%        -2.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.40
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.329
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.726
_refine_ls_hydrogen_treatment    'H atoms constrained'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    36
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1549
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.040
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+(0.02F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.048
_reflns_number_gt                1549
_reflns_number_total             2632
_reflns_threshold_expression     I>2\s(I)
_[local]_cod_data_source_file    sk1132.cif
_[local]_cod_data_source_block   structure
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
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 
;
_cod_original_cell_volume        1092.2(9)
_cod_database_code               2007482
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_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 0 0 0 0.0217(3) Uani ? ?
Cl 0.61180(6) -0.35870(10) 0.15705(5) 0.0361(2) Uani ? ?
O11 0.4947(2) -0.4642(3) 0.1670(2) 0.0542(6) Uani ? ?
O12 0.6028(2) -0.3231(3) 0.05740(10) 0.0508(6) Uani ? ?
O13 0.6021(3) -0.1814(3) 0.2016(2) 0.0744(8) Uani ? ?
O1 0.0108(2) 0.2696(2) -0.04670(10) 0.0278(4) Uani ? ?
O2 0.1606(2) -0.0652(3) -0.05830(10) 0.0322(5) Uani ? ?
O3 -0.1181(2) -0.0651(3) -0.12670(10) 0.0323(5) Uani ? ?
C1 0.0336(2) 0.3478(4) -0.1187(2) 0.0231(6) Uani ? ?
C2 0.2601(2) -0.1618(4) -0.0373(2) 0.0289(6) Uani ? ?
C3 -0.2086(2) -0.1717(4) -0.1602(2) 0.0268(6) Uani ? ?
N11 0.0671(2) 0.2527(4) -0.1882(2) 0.0379(6) Uani ? ?
N12 0.0226(2) 0.5278(3) -0.1275(2) 0.0390(7) Uani ? ?
N21 0.2663(2) -0.3013(4) 0.0228(2) 0.0441(7) Uani ? ?
N22 0.3667(2) -0.1312(4) -0.0738(2) 0.0472(7) Uani ? ?
N31 -0.2912(2) -0.2371(4) -0.1099(2) 0.0436(7) Uani ? ?
N32 -0.2262(2) -0.2187(4) -0.2507(2) 0.0359(6) Uani ? ?
H111 0.0846 0.3145 -0.2416 0.0506 Uiso calc N11
H112 0.0726 0.1231 -0.1846 0.0506 Uiso calc N11
H121 0.0405 0.5868 -0.1815 0.0506 Uiso calc N12
H122 -0.0041 0.5976 -0.0796 0.0506 Uiso calc N12
H211 0.3429 -0.3741 0.0374 0.0506 Uiso calc N21
H212 0.1932 -0.3276 0.0505 0.0506 Uiso calc N21
H221 0.4416 -0.2068 -0.0576 0.0506 Uiso calc N22
H222 0.3665 -0.0325 -0.1162 0.0506 Uiso calc N22
H311 -0.3593 -0.3175 -0.1376 0.0506 Uiso calc N31
H312 -0.2823 -0.2030 -0.0461 0.0506 Uiso calc N31
H321 -0.2949 -0.2991 -0.2772 0.0506 Uiso calc N32
H322 -0.1693 -0.1708 -0.2882 0.0506 Uiso calc N32
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
Mg 0.0245(5) 0.0170(5) 0.0242(5) 0.0011(5) 0.0063(4) -0.0005(5)
Cl 0.0328(3) 0.0421(4) 0.0344(3) 0.0017(3) 0.0095(2) 0.0069(3)
O11 0.0488(11) 0.0522(14) 0.0647(13) -0.0099(10) 0.0185(9) 0.0161(11)
O12 0.0642(12) 0.0588(15) 0.0347(10) 0.0015(11) 0.0224(9) 0.0045(10)
O13 0.1214(18) 0.0559(15) 0.0582(12) -0.0205(14) 0.0476(11) -0.0180(12)
O1 0.0402(9) 0.0166(8) 0.0297(8) 0.0002(8) 0.0144(7) 0.0010(7)
O2 0.0315(8) 0.0293(10) 0.0387(9) 0.0118(8) 0.0144(7) 0.0053(8)
O3 0.0375(9) 0.0325(10) 0.0257(8) -0.0076(9) 0.0032(7) -0.0008(8)
C1 0.0238(10) 0.0244(13) 0.0211(10) -0.0006(10) 0.0040(8) -0.0004(10)
C2 0.0304(12) 0.0266(13) 0.0302(12) 0.0009(11) 0.0075(9) -0.0045(11)
C3 0.0281(12) 0.0221(13) 0.0288(12) 0.0023(11) 0.0022(9) 0.0012(11)
N11 0.0529(13) 0.0324(13) 0.0322(11) 0.0008(11) 0.0175(9) -0.0019(11)
N12 0.0649(14) 0.0206(12) 0.0336(11) 0.0020(11) 0.0150(10) 0.0042(10)
N21 0.0355(11) 0.0434(14) 0.0551(14) 0.0138(11) 0.0129(10) 0.0202(12)
N22 0.0345(11) 0.0454(15) 0.0680(14) 0.0106(11) 0.0259(10) 0.0118(13)
N31 0.0459(12) 0.0485(15) 0.0396(12) -0.0175(12) 0.0161(10) -0.0018(12)
N32 0.0377(12) 0.0405(14) 0.0278(10) -0.0062(11) 0.0018(9) -0.0058(11)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
Cl 0.132 0.159
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
2 -1 2
0 2 4
-2 3 1
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
O1 Mg O1 1 3 180.00 no
O1 Mg O2 1 1 89.07(7) no
O1 Mg O2 1 3 90.93(7) no
O1 Mg O3 1 1 89.22(7) no
O1 Mg O3 1 3 90.78(7) no
O1 Mg O2 3 1 90.93(7) no
O1 Mg O2 3 3 89.07(7) no
O1 Mg O3 3 1 90.78(7) no
O1 Mg O3 3 3 89.22(7) no
O2 Mg O2 1 3 180.00 no
O2 Mg O3 1 1 88.15(7) no
O2 Mg O3 1 3 91.85(7) no
O2 Mg O3 3 1 91.85(7) no
O2 Mg O3 3 3 88.15(7) no
O3 Mg O3 1 3 180.00 no
O11 Cl O12 1 1 107.30(10) yes
O11 Cl O13 1 1 106.8(2) yes
O12 Cl O13 1 1 106.70(10) yes
O1 C1 N11 1 1 121.3(2) yes
O1 C1 N12 1 1 120.3(2) yes
N11 C1 N12 1 1 118.4(2) yes
O2 C2 N21 1 1 121.7(3) yes
O2 C2 N22 1 1 121.6(3) yes
N21 C2 N22 1 1 116.7(2) yes
O3 C3 N31 1 1 122.2(2) yes
O3 C3 N32 1 1 119.5(3) yes
N31 C3 N32 1 1 118.3(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mg O1 1 2.096(2) yes
Mg O1 3 2.096(2) yes
Mg O2 1 2.078(2) yes
Mg O2 3 2.078(2) yes
Mg O3 1 2.067(2) yes
Mg O3 3 2.067(2) yes
Cl O11 1 1.476(2) yes
Cl O12 1 1.463(2) yes
Cl O13 1 1.463(3) yes
O1 C1 1 1.259(3) yes
C1 N11 1 1.332(4) yes
C1 N12 1 1.325(3) yes
O2 C2 1 1.243(3) yes
C2 N21 1 1.339(4) yes
C2 N22 1 1.343(4) yes
O3 C3 1 1.248(3) yes
C3 N31 1 1.326(4) yes
C3 N32 1 1.343(3) yes
N11 H111 1 0.95 no
N11 H112 1 0.95 no
N12 H121 1 0.95 no
N12 H122 1 0.95 no
N21 H211 1 0.95 no
N21 H212 1 0.95 no
N22 H221 1 0.95 no
N22 H222 1 0.95 no
N31 H311 1 0.95 no
N31 H312 1 0.95 no
N32 H321 1 0.95 no
N32 H322 1 0.95 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
N11 H111 O13 2_454 2.82 3.575(4) 136.6 yes
N11 H111 N22 4_554 2.86 3.769(4) 159.4 yes
N11 H112 O11 2_444 2.45 2.977(3) 114.7 yes
N11 H112 O2 1_555 2.34 3.037(3) 129.8 yes
N12 H121 O13 2_454 2.06 2.997(4) 170.5 yes
N12 H122 O1 3_565 2.10 3.021(3) 163.7 yes
N21 H211 O11 1_555 2.31 3.093(3) 139.1 yes
N21 H212 O1 3_555 2.16 2.988(3) 144.8 yes
N22 H221 O12 1_555 2.29 3.140(3) 148.0 yes
N22 H222 O13 3_655 2.07 3.008(4) 171.0 yes
N31 H311 O11 3_545 2.12 3.046(3) 165.1 yes
N31 H312 O12 1_455 2.28 2.939(4) 125.8 yes
N32 H321 O3 4_444 2.46 3.334(3) 152.3 yes
N32 H322 O11 2_444 2.18 3.103(4) 162.5 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 -4.1(4) no
Mg O2 C2 N21 22.2(4) no
Mg O3 C3 N31 27.3(4) no