K~6~[As~6~V~15~O~42~(H~2~O)].6H~2~O
Guo-Yu Yang; Lian-Shan Chen; Ji-Qing Xu; Ya-Feng Li; Hao-Ran Sun; Zhi-Wu Pei; Qiang Su; Yong-Hua Lin; Yan Xing; Heng-Qing Jia; Acta Crystallographica Section C 54 (1998) 1556–1558; doi:10.1107/S0108270198005629

data_2007870
_publ_section_title
;
 K~6~[As~6~V~15~O~42~(H~2~O)].6H~2~O
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1556
_journal_page_last               1558
_journal_paper_doi               10.1107/S0108270198005629
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'K6 [As6 V15 O42 (H2 O)] , 6H2 O'
_chemical_formula_sum            'As6 H14 K6 O49 V15'
_chemical_formula_weight         2246.33
_chemical_name_systematic        ' ?'
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   17.942(3)
_cell_length_b                   17.942(3)
_cell_length_c                   28.450(6)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.48
_cell_measurement_theta_min      4.99
_cell_volume                     7931(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990a)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990b)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_av_sigmaI/netI    0.049
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            3480
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.825
_exptl_absorpt_correction_T_max  0.194
_exptl_absorpt_correction_T_min  0.098
_exptl_absorpt_correction_type
;
empirical via \y scans (North et al., 1968)
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    2.822
_exptl_crystal_density_meas      ?
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             6378
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.529
_refine_ls_extinction_coef       0.00015(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.143
_refine_ls_goodness_of_fit_obs   1.269
_refine_ls_hydrogen_treatment    'H atoms not located'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.209
_refine_ls_restrained_S_obs      1.209
_refine_ls_R_factor_all          0.042
_refine_ls_R_factor_obs          0.031
_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^)+(0.0377P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.088
_refine_ls_wR_factor_obs         0.081
_reflns_number_observed          1105
_reflns_number_total             1395
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ta1192.cif
_cod_data_source_block           e015
_cod_depositor_comments
;
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^)+(0.0377P)^2^] 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^)+(0.0377P)^2^]
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        7932(2)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'H14 As6 K6 O49 V15'
_cod_database_code               2007870