Pentalead tris(vanadate) iodide, a defect vanadinite-type compound
Fabienne Audubert; Jean-Michel Savariault; Jean-Louis Lacout; Acta Crystallographica Section C 55 (1999) 271–273; doi:10.1107/S0108270198005034

data_2008226
_publ_section_title
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 Pentalead tris(vanadate) iodide, a defect vanadinite-type compound
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_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              271
_journal_page_last               273
_journal_paper_doi               10.1107/S0108270198005034
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'Pb9.85 (VO4)6 I1.7'
_chemical_formula_moiety         'I1.7 O24 Pb9.85 V6'
_chemical_formula_sum            'I1.7 O24 Pb9.85 V6'
_chemical_formula_weight         2946.29
_chemical_name_common            'pentalead tris(vanadate) iodide'
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   10.422(5)
_cell_length_b                   10.422(5)
_cell_length_c                   7.467(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      6
_cell_volume                     702.4(6)
_computing_cell_refinement       CAD-4-EXPRESS
_computing_data_collection       'CAD-4-EXPRESS (Enraf-Nonius, 1992)'
_computing_data_reduction        'CADAK (Savariault, 1991)'
_computing_molecular_graphics    'MOLVIEW (Cense, 1989)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'SHELXS86 (Sheldrick, Kr\"uger & Goddard, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.345
_diffrn_measured_fraction_theta_max 0.345
_diffrn_measurement_device_type  'ENRAF-NONIUS CAD4'
_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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0864
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1065
_diffrn_reflns_theta_full        39.84
_diffrn_reflns_theta_max         39.84
_diffrn_reflns_theta_min         3.91
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    62.62
_exptl_absorpt_correction_T_max  0.135
_exptl_absorpt_correction_T_min  0.026
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_diffrn    6.965
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             1227.8
_exptl_crystal_size_max          0.066
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.054
_refine_diff_density_max         2.570
_refine_diff_density_min         -2.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.834
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         525
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.834
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0023P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0783
_refine_ls_wR_factor_ref         0.0705
_reflns_number_gt                418
_reflns_number_total             525
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1208.cif
_cod_data_source_block           iap
_cod_depositor_comments
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The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' 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:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0023P)^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^)+(0.0023P)^2^]
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_database_code               2008226