Ba~3~[V~10~O~28~].19H~2~O
Kamenar, B.; Cindrić, M.; Strukan, N.; Acta Crystallographica Section C 52 (1996) 1338–1341; doi:10.1107/S0108270195017124

data_2004960
_publ_section_title
;
 Ba~3~[V~10~O~28~].19H~2~O
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1338
_journal_page_last               1341
_journal_paper_doi               10.1107/S0108270195017124
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'Ba3 [V10 O28 ], 19H2 O'
_chemical_formula_structural     '(Ba)3 (V10 O28) 3(H2 O)'
_chemical_formula_sum            'Ba3 H6 O31 V10'
_chemical_formula_weight         1711.68
_chemical_name_systematic
;
barium decavanadate enneahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                81.27(3)
_cell_angle_beta                 81.02(2)
_cell_angle_gamma                71.12(2)
_cell_formula_units_Z            2
_cell_length_a                   9.491(3)
_cell_length_b                   12.201(6)
_cell_length_c                   18.786(12)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.7
_cell_measurement_theta_min      7.7
_cell_volume                     2021.2(18)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Philips PW1100 diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11054
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        6.7
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.13
_exptl_absorpt_correction_T_max  0.2084
_exptl_absorpt_correction_T_min  0.0796
_exptl_absorpt_correction_type
'empirical, \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'transparent orange'
_exptl_crystal_density_diffrn    2.81
_exptl_crystal_description       prism
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.320
_refine_diff_density_min         -3.736
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.031
_refine_ls_goodness_of_fit_obs   1.051
_refine_ls_hydrogen_treatment    'H-atom parameters not determined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         10996
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_restrained_S_obs      1.051
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_obs          0.0587
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1226P)^2^+7.3131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1869
_refine_ls_wR_factor_obs         0.1557
_reflns_number_observed          8545
_reflns_number_total             11037
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            br1133.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1226P)^2^+7.3131P] 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^)+(0.1226P)^2^+7.3131P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'H6 Ba3 O31 V10'
_cod_database_code               2004960