(NH4)15[H3Mo57V6(NO)6O189(H2O)12(VO)6].~60H2O: New Nanocompound Obtained by Chemical Embellishment of {M57V6}
Wenbin Yang; Xiang Lin; Canzhong Lu; Honghui Zhuang; Jinshun Huang; Inorganic Chemistry 39 (2000) 2706–2707; doi:10.1021/ic991249o

data_4321104
_publ_section_title
;
 (NH4)15[H3Mo57V6(NO)6O189(H2O)12(VO)6].~60H2O: New Nanocompound Obtained
 by Chemical Embellishment of {M57V6}
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2706
_journal_page_last               2707
_journal_paper_doi               10.1021/ic991249o
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         'H227 Mo57 N21 O283 V12'
_chemical_formula_sum            'H227 Mo57 N21 O283 V12'
_chemical_formula_weight         11130.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   23.612(3)
_cell_length_b                   23.612(3)
_cell_length_c                   26.859(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      11.95
_cell_volume                     12968(3)
_computing_cell_refinement       'Enraf-Nonius Molen/VAX Software'
_computing_data_collection       'Enraf-Nonius CONTROL Software'
_computing_data_reduction        'Enraf-Nonius Molen/VAX Software'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELXTL (Sheldrick, 1994)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1994)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enraf-Nonius CAD4 II'
_diffrn_measurement_method       \w-2\q
_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  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9173
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         1.25
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.195
_exptl_absorpt_correction_T_max  0.9997
_exptl_absorpt_correction_T_min  0.9868
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, philips & Mathews, 1968)'
_exptl_crystal_colour            'Deep violet'
_exptl_crystal_density_diffrn    2.851
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Hexangular block'
_exptl_crystal_F_000             10616
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.55
_refine_diff_density_max         1.820
_refine_diff_density_min         -2.334
_refine_diff_density_rms         0.296
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4691
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0546
_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^)+(0.1339P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1699
_refine_ls_wR_factor_ref         0.1877
_reflns_number_gt                3282
_reflns_number_total             4691
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic991249o.cif
_cod_data_source_block           Mo57V12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_geom_bond_publ_flag'
value 'Yes' changed to 'yes' according to the built-in table from CIF
Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29
(64 times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (132
times).

'_geom_angle_publ_flag' value 'No' changed to 'no' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29 (32 times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        12968(4)
_cod_database_code               4321104