(NH~4~)~4~Na~2~[V~10~O~28~]·10H~2~O
Fratzky, Dietmar; Schneider, Matthias; Rabe, Stefan; Meisel, Manfred; Acta Crystallographica Section C 56 (2000) 740–741; doi:10.1107/S0108270100005448

data_2011083
_publ_section_title
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 (NH~4~)~4~Na~2~[V~10~O~28~]&#x00B7;10H~2~O
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              740
_journal_page_last               741
_journal_paper_doi               10.1107/S0108270100005448
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '(N H4)4 [Na2 (H2 O)10] [V10 O28]'
_chemical_formula_moiety         '4N H4 1+,  Na2 H20 O10 2+,  V10 O28 6-'
_chemical_formula_sum            'H36 N4 Na2 O38 V10'
_chemical_formula_weight         1255.71
_chemical_name_common
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Tetraammonium disodium decavanadate 10-hydrate
;
_chemical_name_systematic
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Tetraammonium dinatrium decavanadate 10-hydrate
;
_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-97
_cell_angle_alpha                68.46(3)
_cell_angle_beta                 87.30(3)
_cell_angle_gamma                67.14(3)
_cell_formula_units_Z            1
_cell_length_a                   8.501(2)
_cell_length_b                   10.426(2)
_cell_length_c                   11.282(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     851.7(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CORINC (Schollmeyer, 1992)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_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       \q/2\q
_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  .007
_diffrn_reflns_av_sigmaI/netI    .0136
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5282
_diffrn_reflns_theta_full        29.96
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.767
_exptl_absorpt_correction_T_max  .758
_exptl_absorpt_correction_T_min  .632
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(CORINC; Schollmeyer, 1992)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             620
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .1
_refine_diff_density_max         1.31
_refine_diff_density_min         -1.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          .040
_refine_ls_R_factor_gt           .036
_refine_ls_shift/su_max          .005
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0727P)^2^+0.3310P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .102
_reflns_number_gt                4474
_reflns_number_total             4933
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1283.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0727P)^2^+0.3310P] 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^)+(0.0727P)^2^+0.3310P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        851.7(3)
_cod_database_code               2011083
_cod_database_fobs_code          2011083