Diaqua-1κ<i>O</i>,2κ<i>O</i>-(2,2'-bi-1<i>H</i>-imidazole-1κ^2^<i>N</i>^3^,<i>N</i>^3'^)(oxalato-2κ^2^<i>O</i>^1^,<i>O</i>^2^)di-μ-oxido-κ^4^<i>O</i>:<i>O</i>-dioxido-1κ<i>O</i>,2κ<i>O</i>-dimolybdenum(V) trihydrate
Zhang, Xiutang; Wei, Peihai; Shi, Congwen; Li, Bin; Hu, Bo; Acta Crystallographica Section E 66 (2010) m26–m27; doi:10.1107/S1600536809052003

data_2224799
_publ_section_title
;Diaqua-1\k<i>O</i>,2\k<i>O</i>-(2,2'-bi-1<i>H</i>-imidazole-1\k^2^<i>N</i>^3^,<i>N</i>^3'^)(oxalato-2\k^2^<i>O</i>^1^,<i>O</i>^2^)di-\m-oxido-\k^4^<i>O</i>:<i>O</i>-dioxido-1\k<i>O</i>,2\k<i>O</i>-dimolybdenum(V)
 trihydrate
;
_journal_coeditor_code           WM2286
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m26
_journal_page_last               m27
_journal_paper_doi               10.1107/S1600536809052003
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mo2 (C2 O4) O4 (C6 H6 N4) (H2 O)2], 3H2 O'
_chemical_formula_moiety         'C8 H10 Mo2 N4 O10, 3(H2 O)'
_chemical_formula_sum            'C8 H16 Mo2 N4 O13'
_chemical_formula_weight         568.13
_chemical_name_systematic
;Diaqua-1\k<i>O</i>,2\k<i>O</i>-(2,2'-bi-1<i>H</i>-imidazole-
1\k^2^<i>N</i>^3^,<i>N</i>^3'^)(oxalato-2\k^2^<i>O</i>^1^,<i>O</i>^2^)di-
\m-oxido-\k^4^<i>O</i>:<i>O</i>-dioxido-1\k<i>O</i>,2\k<i>O</i>-dimolybdenum(V)
trihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.306(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7509(16)
_cell_length_b                   14.517(2)
_cell_length_c                   11.3661(17)
_cell_measurement_reflns_used    3099
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      1.90
_cell_volume                     1772.5(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11601
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.490
_exptl_absorpt_correction_T_max  0.8901
_exptl_absorpt_correction_T_min  0.8414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.363
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0212
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0360P)^2^+1.2494P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0589
_reflns_number_gt                2820
_reflns_number_total             3099
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2286.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_original_cell_volume        1772.4(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224799
_cod_database_fobs_code          2224799