K~1.65~V~1.78~W~0.22~O~2~(AsO~4~)~2~
Belkhiri, Sabrina; Kars, Mohammed; Mezaoui, Djillali; Acta Crystallographica Section E 65 (2009) i69–; doi:10.1107/S1600536809033133

data_2222978
_publ_section_title
;
 K~1.65~V~1.78~W~0.22~O~2~(AsO~4~)~2~
;
_journal_coeditor_code           BR2112
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i69
_journal_paper_doi               10.1107/S1600536809033133
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'K1.65 V1.78 W0.22 O2 (As O4)2'
_chemical_formula_sum            'As2 K1.642 O10 V1.78 W0.22'
_chemical_formula_weight         505.2
_chemical_name_systematic
;
potassium vanadium tungsten bis(arsenate oxide)
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2n -2ac'
_symmetry_space_group_name_H-M   'P c 21 n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.5322(7)
_cell_length_b                   10.7228(9)
_cell_length_c                   13.0782(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      35.96
_cell_measurement_theta_min      5.83
_cell_volume                     916.04(13)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Software (Nonius, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'ATOMS (Dowty, 1994) and GRETEP (Laugier & Bochu, 2002)'
_computing_publication_material
'JANA2000 (Pet\<r\'i\<cek <i>et al.</i>, 2000)'
_computing_structure_refinement
'JANA2000 (Pet\<r\'i\<cek <i>et al.</i>, 2000)'
_computing_structure_solution
'coordinates taken from KVOPO~4~ (Reference?)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13762
_diffrn_reflns_theta_full        35.96
_diffrn_reflns_theta_max         35.96
_diffrn_reflns_theta_min         5.83
_exptl_absorpt_coefficient_mu    12.695
_exptl_absorpt_correction_T_max  0.564
_exptl_absorpt_correction_T_min  0.314
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Pet\<r\'i\<cek <i>et al.</i>,  2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.6617
_exptl_crystal_description       block
_exptl_crystal_F_000             938
_exptl_crystal_size_max          0.067
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.19
_refine_diff_density_min         -2.75
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs?'
_refine_ls_abs_structure_Flack   0.43(3)
_refine_ls_extinction_coef       2559
_refine_ls_extinction_method
'B--C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   2.88
_refine_ls_number_parameters     117
_refine_ls_number_reflns         3754
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0001F^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0643
_reflns_number_gt                2938
_reflns_number_total             3754
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            br2112.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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_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 
;
_cod_database_code               2222978
_cod_database_fobs_code          2222978