A novel zirconium polyoxometalate compound: (NH~4~)~9~[Zr~2~(μ-OH)(H~2~O)~2~(AsOH)~2~(AsW~7~O~28~)(AsW~10~O~36~)]·26H~2~O
Gaunt, Andrew J.; May, Iain; Collison, David; Helliwell, Madeleine; Acta Crystallographica Section C 59 (2003) i65–i66; doi:10.1107/S0108270103006358

data_2013388
_publ_section_title
;A novel zirconium polyoxometalate compound:
 (NH~4~)~9~[Zr~2~(\m-OH)(H~2~O)~2~(AsOH)~2~(AsW~7~O~28~)(AsW~10~O~36~)]&#x00B7;26H~2~O
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i65
_journal_page_last               i66
_journal_paper_doi               10.1107/S0108270103006358
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac
'(N H4)9 [Zr2 (O H) (H2 O)2 (As O H)2 (As W7 O28) (As W10 O36)], 26H2 O'
_chemical_formula_moiety         'H95 As4 N9 O95 W17 Zr2'
_chemical_formula_sum            'As4 H95 N9 O95 W17 Zr2'
_chemical_formula_weight         5349.42
_chemical_name_systematic        ?
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 105.228(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.200(4)
_cell_length_b                   15.993(2)
_cell_length_c                   18.415(2)
_cell_measurement_reflns_used    5091
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.34
_cell_volume                     9150.3(19)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XSHELL in SHELXTL (Bruker, 2001)'
_computing_publication_material
'XP in SHELXTL and DIAMOND (Crystal Impact, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       \w
_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  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39187
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    23.052
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.4372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             9552
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.364
_refine_diff_density_min         -1.946
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         10914
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0359P)^2^+201.8467P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0846
_reflns_number_gt                8830
_reflns_number_total             10914
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bc1008.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        9150(2)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'H95 As4 N9 O95 W17 Zr2'
_cod_database_code               2013388
_cod_database_fobs_code          2013388