Crystal structure of monophosphate tungsten bronze K1.33P4W8O32 at 110 K
Dusek, Michal; Lüdecke, Jens; van Smaalen, Sander; Journal of Materials Chemistry 12 (2002) 1408–; doi:10.1039/b109982p

data_7204312
_publ_section_title
;
 Crystal structure of monophosphate tungsten bronze K1.33P4W8O32 at 110
 K
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_journal_issue                   5
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1408
_journal_paper_doi               10.1039/b109982p
_journal_volume                  12
_journal_year                    2002
_chemical_formula_sum            'K1.33 O32 P4 W8'
_chemical_formula_weight         2158.7
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00(2)
_cell_angle_beta                 100.65(4)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            1
_cell_length_a                   13.373(7)
_cell_length_b                   5.3282(11)
_cell_length_c                   8.926(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    110
_cell_measurement_theta_max      33.6
_cell_measurement_theta_min      15.2
_cell_volume                     625.1(5)
_diffrn_ambient_temperature      110
_diffrn_measurement_device       'six-circle diffractometer'
_diffrn_measurement_device_details 'limited to four circles'
_diffrn_measurement_device_type  KUMA
_diffrn_measurement_method       '\w-2\q scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.59
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0029
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2883
_diffrn_reflns_theta_max         22.80
_diffrn_reflns_theta_min         1.29
_diffrn_standards_decay_%        4.9
_diffrn_standards_interval_count 30
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    22.7833
_exptl_absorpt_correction_T_max  0.8020
_exptl_absorpt_correction_T_min  0.4769
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    5.733
_exptl_crystal_description       platelet
_exptl_crystal_F_000             933
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.14
_refine_diff_density_min         -3.86
_refine_ls_extinction_coef       0.26(3)
_refine_ls_extinction_method     'B-C type 1 Lorentzian isotropic'
_refine_ls_goodness_of_fit_obs   2.48
_refine_ls_goodness_of_fit_ref   2.19
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     217
_refine_ls_number_reflns         1634
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0004F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0530
_refine_ls_wR_factor_ref         0.0597
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_observed          1094
_reflns_number_total             1634
_reflns_observed_criterion       4
_cod_data_source_file            b109982p.txt
_cod_data_source_block           kpwo
_cod_depositor_comments
;
 Moving the _atom_site_adp_type data item from the _atom_site_aniso
 loop to the _atom_site loop.
 
 Antanas Vaitkus,
 2017-01-11
;
_cod_original_cell_volume        625.0(4)
_cod_original_sg_symbol_H-M      P21
_cod_original_formula_sum        'K1.33 P4 W8 O32'
_cod_database_code               7204312