Hexaaquamagnesium bis{<i>trans</i>-[nitrilotriacetato(2–)-κ^3^<i>O</i>^1^,<i>N,O</i>^2^]-μ-oxo-<i>cis</i>-dioxomolybdate(VI)} hexahydrate
Yan, Wen Bin; Deng, Yuan Fu; Zhang, Feng Zhang; Zhou, Zhao Hui; Wan, Hui Lin; Ng, Seik Weng; Acta Crystallographica Section E 58 (2002) m22–m24; doi:10.1107/S1600536801020748

data_2200948
_publ_section_title
;Hexaaquamagnesium
 bis{<i>trans</i>-[nitrilotriacetato(2--)-\k^3^<i>O</i>^1^,<i>N,O</i>^2^]-\m-oxo-<i>cis</i>-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-)-O^1^,N,O^2^]-\m-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       \w
_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 \y 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/[\s^2^(Fo^2^)+(0.0442P)^2^+0.3336P] where P = (Fo^2^+2Fc^2^)/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>2\s(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