(NH~4~)~4~Na~2~[Mo~2~V^IV^~2~V^V^~6~O~28~].10H~2~O
Xu, Yan; Xu, Ji-Qing; Yang, Guo-Yu; Xing, Yan; Lin, Yong-Hua; Jia, Heng-Qing; Acta Crystallographica Section C 54 (1998) 1733–1735; doi:10.1107/S0108270198008853

data_2007961
_publ_section_title
;
 (NH~4~)~4~Na~2~[Mo~2~V^IV^~2~V^V^~6~O~28~].10H~2~O
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1733
_journal_page_last               1735
_journal_paper_doi               10.1107/S0108270198008853
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '(NH4 )4 Na2 [Mo2 V8 O28 ],10H2 O'
_chemical_formula_moiety         'H16 Mo2 N4 Na2 O28 V8, 10(H2 O)'
_chemical_formula_structural     '(N H4)4 Na2 [Mo2 V8 O28].10 H2 O'
_chemical_formula_sum            'H36 Mo2 N4 Na2 O38 V8'
_chemical_formula_weight         1345.71
_chemical_name_systematic
;
tetraammonium disodium octacosaoxo(dimolybdo)octavanadate decahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                68.96(3)
_cell_angle_beta                 81.14(3)
_cell_angle_gamma                66.90(3)
_cell_formula_units_Z            1
_cell_length_a                   8.595(2)
_cell_length_b                   10.449(2)
_cell_length_c                   11.243(2)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.82
_cell_measurement_theta_min      4.72
_cell_volume                     866.7(4)
_computing_cell_refinement       'P4, XSCANS (Siemens, 1994b)'
_computing_data_collection       'P4 (Siemens, 1994a)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXLS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_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  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2975
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.904
_exptl_absorpt_correction_T_max  0.628
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   'empirical via \y scans (North et al., 1968)'
_exptl_crystal_colour            'Dark brown'
_exptl_crystal_density_diffrn    2.578
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             658
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.698
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.065
_refine_ls_goodness_of_fit_obs   1.119
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_restrained_S_obs      1.119
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_obs          0.0464
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0807P)^2^+6.9369P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1507
_refine_ls_wR_factor_obs         0.1473
_reflns_number_observed          1965
_reflns_number_total             2237
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1273.cif
_cod_data_source_block           D01
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0807P)^2^+6.9369P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0807P)^2^+6.9369P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        866.7(3)
_cod_original_sg_symbol_H-M      ' P -1'
_cod_database_code               2007961