Ca~2~(H~3~ O)~2~[V~10~O~28~]^.^16H~2~O
Strukan, Neven; Cindrić, Marina; Kamenar, Boris; Acta Crystallographica Section C 55 (1999) 291–293; doi:10.1107/S0108270198013468

data_2008273
_publ_section_title
;
 Ca~2~(H~3~ O)~2~[V~10~O~28~]^.^16H~2~O
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              291
_journal_page_last               293
_journal_paper_doi               10.1107/S0108270198013468
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'Ca2 (H3 O1)2 [V10 O28], 16H2 O1'
_chemical_formula_moiety         '(Ca 2+)2, (H3O +)2, (V10 O28 6-), 16(H2 O)'
_chemical_formula_structural     '(Ca)2 (H3O)2 (V10 O28) 16(H2 O)'
_chemical_formula_sum            'Ca2 H38 O46 V10'
_chemical_formula_weight         1363.848
_chemical_name_systematic
;
calcium hydronium decavanadate hexadecahydrate
;
_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                89.996(4)
_cell_angle_beta                 102.938(4)
_cell_angle_gamma                110.121(4)
_cell_formula_units_Z            1
_cell_length_a                   9.7172(6)
_cell_length_b                   10.2638(5)
_cell_length_c                   10.5991(4)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.0
_cell_measurement_theta_min      11.4
_cell_volume                     963.96(9)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1996a)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1996b)'
_computing_molecular_graphics
'EUCLID (Spek, 1982) and ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device
'Philips PW1100 diffractometer updated by Stoe'
_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     0.7107
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5861
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        2.3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.708
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.35
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.587
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.048
_refine_ls_R_factor_gt           0.030
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0427P)^2^+0.3079P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.081
_reflns_number_gt                4302
_reflns_number_total             5585
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ka1295.cif
_cod_data_source_block           ka1295
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0427P)^2^+0.3079P] 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^)+(0.0427P)^2^+0.3079P] 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        963.92(9)
_cod_original_formula_sum        'H38 O46 Ca2 V10'
_cod_database_code               2008273