A Ta/W mixed addenda heteropolyacid with excellent acid catalytic activity and proton-conducting property
Li, Shujun; Peng, Qingpo; Chen, Xuenian; Wang, Ruoya; Zhai, Jianxin; Hu, Weihua; Ma, Fengji; Zhang, Jie; Liu, Shuxia; Journal of Solid State Chemistry 243 (2016) 1–7; doi:10.1016/j.jssc.2016.08.003

data_1561331
_publ_section_title
;
 A Ta/W mixed addenda heteropolyacid with excellent acid catalytic
 activity and proton-conducting property
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1
_journal_page_last               7
_journal_paper_doi               10.1016/j.jssc.2016.08.003
_journal_volume                  243
_journal_year                    2016
_chemical_formula_sum            'O357 P8 Ta12 W60'
_chemical_formula_weight         19162.16
_space_group_IT_number           114
_space_group_name_Hall           'P -4 2n'
_space_group_name_H-M_alt        'P -4 21 c'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P -4 21 c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   24.185(2)
_cell_length_b                   24.185(2)
_cell_length_c                   27.067(3)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      24.47
_cell_measurement_theta_min      2.38
_cell_volume                     15832(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  CCD
_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  0.1714
_diffrn_reflns_av_sigmaI/netI    0.2954
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            28900
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    25.989
_exptl_absorpt_correction_T_max  0.0782
_exptl_absorpt_correction_T_min  0.0475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.020
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             16584
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.266
_refine_diff_density_min         -2.403
_refine_diff_density_rms         0.354
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1024
_refine_ls_number_reflns         14471
_refine_ls_number_restraints     853
_refine_ls_restrained_S_all      0.870
_refine_ls_R_factor_all          0.1574
_refine_ls_R_factor_gt           0.0841
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1893
_reflns_number_gt                6552
_reflns_number_total             14471
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2016-243-1.cif
_cod_data_source_block           xn_10_3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Tetragonal' was changed to
'tetragonal' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P-42(1)c
_cod_database_code               1561331