#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/09/2200948.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_2200948
loop_
_publ_author_name
'Yan, Wen Bin'
'Deng, Yuan Fu'
'Zhang, Feng Zhang'
'Zhou, Zhao Hui'
'Wan, Hui Lin'
'Ng, Seik Weng'
_publ_section_title
;Hexaaquamagnesium
 bis{trans-[nitrilotriacetato(2--)-κ³O¹,N,O²]-μ-oxo-cis-dioxomolybdate(VI)}
 hexahydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m22
_journal_page_last               m24
_journal_paper_doi               10.1107/S1600536801020748
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Mg (H2 O)6] [Mo2 O5 (C6 H7 N O6)2], 6H2 O'
_chemical_formula_moiety         'H12 Mg O6 2+, C12 H14 Mo2 N2 O17 2-, 6H2 O'
_chemical_formula_sum            'C12 H38 Mg Mo2 N2 O29'
_chemical_formula_weight         890.63
_chemical_name_systematic
;
Hexaaquamagnesium
bis[trans[nitrilotriacetato(2-)-O¹,N,O²]-μ-oxo-cis-dioxomolybdate(VI)]
hexahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.014(4)
_cell_angle_beta                 101.315(3)
_cell_angle_gamma                106.592(4)
_cell_formula_units_Z            1
_cell_length_a                   6.4787(3)
_cell_length_b                   9.2555(6)
_cell_length_c                   13.9995(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.0
_cell_measurement_theta_min      12.5
_cell_volume                     786.44(7)
_computing_cell_refinement       'CAD-4 VAX/PC Fortran System'
_computing_data_collection
'CAD-4 VAX/PC Fortran System (Enraf-Nonius, 1988)'
_computing_data_reduction        'XCAD4 (Harms, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0095
_diffrn_reflns_av_sigmaI/netI    .0209
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3339
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .929
_exptl_absorpt_correction_T_max  .716
_exptl_absorpt_correction_T_min  .618
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'via ψ scans (North et al., 1968)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Irregular block'
_exptl_crystal_F_000             452
_exptl_crystal_size_max          .58
_exptl_crystal_size_mid          .58
_exptl_crystal_size_min          .36
_refine_diff_density_max         .375
_refine_diff_density_min         -.522
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3079
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          .0311
_refine_ls_R_factor_gt           .0283
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0442P)²+0.3336P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0739
_refine_ls_wR_factor_ref         .0757
_reflns_number_gt                2877
_reflns_number_total             3079
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ob6100.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2200948
_cod_database_fobs_code          2200948
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Mo1 .34964(4) .47655(3) .603349(16) .02808(9) Uani d . 1 . . Mo
Mg1 1.0000 1.0000 1.0000 .0343(3) Uani d S 1 . . Mg
O1 .3185(3) .4629(3) .74794(15) .0404(5) Uani d . 1 . . O
O2 .3638(4) .3656(3) .89032(17) .0577(7) Uani d . 1 . . O
O3 .6482(3) .6415(2) .68279(15) .0389(5) Uani d . 1 . . O
O4 .9863(4) .6962(2) .77156(18) .0506(6) Uani d . 1 . . O
O5 .7428(4) .0227(3) .57847(17) .0511(6) Uani d D 1 . . O
O6 .8650(4) .1455(2) .72709(15) .0459(5) Uani d . 1 . . O
O7 .5000 .5000 .5000 .0396(7) Uani d S 1 . . O
O8 .2116(4) .6077(2) .58794(16) .0428(5) Uani d . 1 . . O
O9 .1564(3) .3076(2) .56796(16) .0444(5) Uani d . 1 . . O
O1w 1.0316(4) .9713(2) .85900(14) .0426(5) Uani d . 1 . . O
O2w 1.0153(5) 1.2215(3) .9790(2) .0599(7) Uani d . 1 . . O
O3w .6571(4) .9411(3) .95741(19) .0623(7) Uani d . 1 . . O
O4w .7418(7) 1.3545(5) 1.0429(3) .1053(13) Uani d . 1 . . O
O5w 1.0722(4) -.0913(3) .60962(18) .0542(6) Uani d . 1 . . O
O6w .4555(5) .8498(4) .7693(2) .0842(10) Uani d . 1 . . O
N1 .5904(3) .3352(2) .67952(15) .0267(4) Uani d . 1 . . N
C1 .3885(5) .3731(3) .8055(2) .0377(6) Uani d . 1 . . C
C2 .4974(6) .2705(4) .7630(2) .0452(7) Uani d . 1 . . C
H2A .6140 .2550 .8131 .054 Uiso calc R 1 . . H
H2B .3899 .1728 .7415 .054 Uiso calc R 1 . . H
C3 .8167(4) .6052(3) .7247(2) .0318(6) Uani d . 1 . . C
C4 .8117(5) .4423(3) .7110(3) .0443(7) Uani d . 1 . . C
H4A .8978 .4340 .6629 .053 Uiso calc R 1 . . H
H4B .8824 .4132 .7722 .053 Uiso calc R 1 . . H
C5 .7485(5) .1248(3) .6462(2) .0354(6) Uani d . 1 . . C
C6 .5926(5) .2150(3) .6092(2) .0353(6) Uani d . 1 . . C
H6A .6317 .2610 .5510 .042 Uiso calc R 1 . . H
H6B .4447 .1461 .5902 .042 Uiso calc R 1 . . H
H5 .843(4) -.016(4) .601(2) .056(12) Uiso d D 1 . . H
H1w1 1.0233 .8858 .8332 .050 Uiso d . 1 . . H
H1w2 .9823 1.0221 .8143 .050 Uiso d . 1 . . H
H2w1 .9293 1.2660 .9953 .050 Uiso d . 1 . . H
H2w2 1.0986 1.2772 .9458 .050 Uiso d . 1 . . H
H3w1 .5977 .9203 .8990 .050 Uiso d . 1 . . H
H3w2 .5856 .9740 .9910 .050 Uiso d P .50 . . H
H3w3 .6277 .8500 .9751 .050 Uiso d P .50 . . H
H4w1 .7529 1.4325 1.0777 .050 Uiso d . 1 . . H
H4w2 .6264 1.3342 .9983 .050 Uiso d . 1 . . H
H5w1 1.0742 -.1305 .5552 .050 Uiso d . 1 . . H
H5w2 1.1608 -.1149 .6550 .050 Uiso d . 1 . . H
H6w1 .3182 .8054 .7596 .050 Uiso d . 1 . . H
H6w2 .5152 .8027 .7361 .050 Uiso d . 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg .0486 .0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 .6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 Mo1 O3 . . 76.60(10) no
O1 Mo1 O7 . . 155.90(10) no
O1 Mo1 O8 . . 91.10(10) no
O1 Mo1 O9 . . 92.50(10) no
O1 Mo1 N1 . . 73.10(10) no
O3 Mo1 O7 . . 83.90(10) no
O3 Mo1 O8 . . 92.10(10) no
O3 Mo1 O9 . . 159.50(10) no
O3 Mo1 N1 . . 73.40(10) no
O7 Mo1 O8 . . 103.80(10) no
O7 Mo1 O9 . . 101.40(10) no
O7 Mo1 N1 . . 88.00(10) no
O8 Mo1 O9 . . 105.60(10) no
O8 Mo1 N1 . . 160.50(10) no
O9 Mo1 N1 . . 86.90(10) no
O1w Mg1 O1w . 2_777 180.0000(10) no
O1w Mg1 O2w . . 89.10(10) yes
O1w Mg1 O2w 2_777 . 90.89(9) no
O1w Mg1 O2w . 2_777 90.89(9) no
O1w Mg1 O2w 2_777 2_777 89.11(9) no
O2w Mg1 O2w . 2_777 180.0000(10) no
O1w Mg1 O3w . 2_777 88.28(10) no
O1w Mg1 O3w 2_777 2_777 91.72(10) no
O2w Mg1 O3w . 2_777 90.73(12) no
O2w Mg1 O3w 2_777 2_777 89.27(12) no
O1w Mg1 O3w . . 91.70(10) yes
O1w Mg1 O3w 2_777 . 88.28(10) no
O2w Mg1 O3w . . 89.30(10) yes
O2w Mg1 O3w 2_777 . 90.73(12) no
O3w Mg1 O3w 2_777 . 180.0000(10) no
O1w Mg1 H3w3 . . 96.02(7) no
O1w Mg1 H3w3 2_777 . 83.98(7) no
O2w Mg1 H3w3 . . 109.95(8) no
O2w Mg1 H3w3 2_777 . 70.05(8) no
O3w Mg1 H3w3 2_777 . 158.89(8) no
O3w Mg1 H3w3 . . 21.11(8) no
C1 O1 Mo1 . . 124.28(18) no
C3 O3 Mo1 . . 122.70(17) no
C5 O5 H5 . . 106(2) no
Mo1 O7 Mo1 . 2_666 180.0 no
Mg1 O1w H1w1 . . 122.08(17) no
Mg1 O1w H1w2 . . 121.22(17) no
H1w1 O1w H1w2 . . 108.4(2) no
Mg1 O2w H2w1 . . 125.0(2) no
Mg1 O2w H2w2 . . 124.1(2) no
H2w1 O2w H2w2 . . 110.5(3) no
Mg1 O3w H3w1 . . 119.7(2) no
Mg1 O3w H3w2 . . 119.8(2) no
H3w1 O3w H3w2 . . 114.9(3) no
Mg1 O3w H3w3 . . 98.00(19) no
H3w1 O3w H3w3 . . 97.5(3) no
H3w2 O3w H3w3 . . 98.2(3) no
H4w1 O4w H4w2 . . 110.2(4) no
H5w1 O5w H5w2 . . 110.7(3) no
H6w1 O6w H6w2 . . 109.8(3) no
C4 N1 C2 . . 112.2(3) no
C4 N1 C6 . . 110.6(2) no
C2 N1 C6 . . 111.2(2) no
C4 N1 Mo1 . . 107.37(16) no
C2 N1 Mo1 . . 105.22(16) no
C6 N1 Mo1 . . 110.05(15) no
O2 C1 O1 . . 122.7(3) no
O2 C1 C2 . . 120.7(3) no
O1 C1 C2 . . 116.5(2) no
N1 C2 C1 . . 111.4(2) no
N1 C2 H2a . . 109.3 no
C1 C2 H2a . . 109.3 no
N1 C2 H2b . . 109.3 no
C1 C2 H2b . . 109.3 no
H2a C2 H2b . . 108.0 no
O4 C3 O3 . . 123.9(3) no
O4 C3 C4 . . 118.4(3) no
O3 C3 C4 . . 117.5(2) no
N1 C4 C3 . . 114.8(2) no
N1 C4 H4a . . 108.6 no
C3 C4 H4a . . 108.6 no
N1 C4 H4b . . 108.6 no
C3 C4 H4b . . 108.6 no
H4a C4 H4b . . 107.6 no
O6 C5 O5 . . 124.8(3) no
O6 C5 C6 . . 124.2(2) no
O5 C5 C6 . . 111.0(2) no
N1 C6 C5 . . 115.1(2) no
N1 C6 H6a . . 108.5 no
C5 C6 H6a . . 108.5 no
N1 C6 H6b . . 108.5 no
C5 C6 H6b . . 108.5 no
H6a C6 H6b . . 107.5 no
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
Mo1 O1 . 2.076(2) yes
Mo1 O3 . 2.172(2) yes
Mo1 O7 . 1.8800(10) yes
Mo1 O8 . 1.695(2) yes
Mo1 O9 . 1.694(2) yes
Mo1 N1 . 2.418(2) yes
Mg1 O1w . 2.045(2) yes
Mg1 O1w 2_777 2.045(2) no
Mg1 O2w . 2.053(2) yes
Mg1 O2w 2_777 2.053(2) no
Mg1 O3w . 2.089(3) yes
Mg1 O3w 2_777 2.089(3) no
Mg1 H3w3 . 2.36766(14) no
O1 C1 . 1.281(4) no
O2 C1 . 1.229(4) no
O3 C3 . 1.270(3) no
O4 C3 . 1.231(3) no
O5 C5 . 1.314(3) no
O5 H5 . .842(10) no
O6 C5 . 1.210(4) no
O7 Mo1 2_666 1.8796(2) no
O1w H1w1 . .847(2) no
O1w H1w2 . .855(2) no
O2w H2w1 . .843(2) no
O2w H2w2 . .849(2) no
O3w H3w1 . .827(2) no
O3w H3w2 . .830(2) no
O3w H3w3 . .861(3) no
O4w H4w1 . .841(3) no
O4w H4w2 . .847(4) no
O5w H5w1 . .842(2) no
O5w H5w2 . .845(2) no
O6w H6w1 . .848(3) no
O6w H6w2 . .845(3) no
N1 C4 . 1.469(4) no
N1 C2 . 1.477(4) no
N1 C6 . 1.478(3) no
C1 C2 . 1.511(4) no
C2 H2A . .9700 no
C2 H2b . .9700 no
C3 C4 . 1.507(4) no
C4 H4a . .9700 no
C4 H4b . .9700 no
C5 C6 . 1.510(4) no
C6 H6a . .9700 no
C6 H6b . .9700 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
O5 H5 O5w . .840(10) 1.80(2) 2.607(3) 162(4) yes
O1w H1w1 O4 . .85 1.87 2.718(3) 176 yes
O1w H1w2 O6 1_565 .86 1.89 2.737(3) 174 yes
O2w H2w1 O4w . .84 1.86 2.699(4) 174 yes
O2w H2w2 O2 1_665 .85 2.00 2.802(4) 160 yes
O3w H3w1 O6w . .83 1.88 2.701(4) 174 yes
O3w H3w2 O3w 2_677 .83 2.18 2.989(5) 165 yes
O4w H4w2 O2 1_565 .85 2.13 2.945(4) 160 yes
O4w H4w1 O2 2_677 .84 2.28 3.039(4) 151 yes
O5w H5w1 O5 2_756 .84 2.48 3.104(4) 131 yes
O5w H5w1 O9 2_656 .84 2.32 3.011(3) 140 yes
O5w H5w2 O6w 1_645 .85 2.34 3.178(4) 170 yes
O6w H6w2 O3 . .85 2.12 2.937(3) 164 yes
O6w H6w1 O4 1_455 .85 2.14 2.972(4) 167 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
O9 Mo1 O1 C1 72.2(2) no
O8 Mo1 O1 C1 177.8(2) no
O7 Mo1 O1 C1 -53.4(3) no
O3 Mo1 O1 C1 -90.2(2) no
N1 Mo1 O1 C1 -13.8(2) no
O9 Mo1 O3 C3 22.5(4) no
O8 Mo1 O3 C3 172.6(2) no
O7 Mo1 O3 C3 -83.8(2) no
O1 Mo1 O3 C3 81.9(2) no
N1 Mo1 O3 C3 5.9(2) no
O9 Mo1 N1 C4 170.9(2) no
O8 Mo1 N1 C4 -58.4(3) no
O7 Mo1 N1 C4 69.39(18) no
O1 Mo1 N1 C4 -95.48(19) no
O3 Mo1 N1 C4 -14.86(19) no
O9 Mo1 N1 C2 -69.4(2) no
O8 Mo1 N1 C2 61.3(3) no
O7 Mo1 N1 C2 -170.90(18) no
O1 Mo1 N1 C2 24.23(19) no
O3 Mo1 N1 C2 104.85(19) no
O9 Mo1 N1 C6 50.49(19) no
O8 Mo1 N1 C6 -178.8(3) no
O7 Mo1 N1 C6 -51.03(17) no
O1 Mo1 N1 C6 144.10(19) no
O3 Mo1 N1 C6 -135.28(19) no
Mo1 O1 C1 O2 -178.6(2) no
Mo1 O1 C1 C2 -.8(4) no
C4 N1 C2 C1 84.4(3) no
C6 N1 C2 C1 -151.1(3) no
Mo1 N1 C2 C1 -32.0(3) no
O2 C1 C2 N1 -157.0(3) no
O1 C1 C2 N1 25.2(4) no
Mo1 O3 C3 O4 -178.7(2) no
Mo1 O3 C3 C4 5.0(4) no
C2 N1 C4 C3 -92.9(3) no
C6 N1 C4 C3 142.3(3) no
Mo1 N1 C4 C3 22.3(3) no
O4 C3 C4 N1 163.6(3) no
O3 C3 C4 N1 -19.9(4) no
C4 N1 C6 C5 57.9(3) no
C2 N1 C6 C5 -67.5(3) no
Mo1 N1 C6 C5 176.34(19) no
O6 C5 C6 N1 .3(4) no
O5 C5 C6 N1 -178.8(3) no
