KVTeO~5~ and a redetermination of the Na homologue
Rozier, Patrick; Vendier, Laure; Galy, Jean; Acta Crystallographica Section C 58 (2002) i111–i113; doi:10.1107/S0108270102011708

data_2012917
_publ_section_title
;
 KVTeO~5~ and a redetermination of the Na homologue
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i111
_journal_page_last               i113
_journal_paper_doi               10.1107/S0108270102011708
_journal_volume                  58
_journal_year                    2002
_chemical_formula_structural     'K V Te O5'
_chemical_formula_sum            'K O5 Te V'
_chemical_formula_weight         297.64
_chemical_name_systematic        'potassium vanadium tellurite'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 105.100(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.3870(3)
_cell_length_b                   11.6150(8)
_cell_length_c                   6.8840(3)
_cell_measurement_reflns_used    3558
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.97
_cell_measurement_theta_min      1.00
_cell_volume                     493.06(5)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\y and \w'
_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  0.036
_diffrn_reflns_av_sigmaI/netI    0.063
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3494
_diffrn_reflns_theta_full        34.99
_diffrn_reflns_theta_max         34.99
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    8.577
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.010
_exptl_crystal_density_meas      4.000(10)
_exptl_crystal_density_method    'helium pycnometry'
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.97
_refine_diff_density_min         -1.78
_refine_ls_extinction_coef       0.0199(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_all   1.040
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         2137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_restrained_S_obs      1.084
_refine_ls_R_factor_all          0.047
_refine_ls_R_factor_gt           0.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0163P)^2^+0.1396P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.068
_refine_ls_wR_factor_ref         0.063
_reflns_number_gt                1726
_reflns_number_total             2137
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1380.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012917
_cod_database_fobs_code          2012917