(NH~4~)~2~WTe~2~O~8~ at 5.09GPa: a single-crystal study using synchrotron radiation
Grzechnik, A.; Halasyamani, P. S.; Kim, J.-H.; Friese, K.; Acta Crystallographica Section C 66 (2010) i79–i81; doi:10.1107/S0108270110022869

data_2017701
_publ_section_title
;
 (NH~4~)~2~WTe~2~O~8~ at 5.09GPa: a single-crystal study using
 synchrotron radiation
;
_journal_coeditor_code           FA3227
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i79
_journal_page_last               i81
_journal_paper_doi               10.1107/S0108270110022869
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '(N H4)2 W Te2 O8'
_chemical_formula_structural     N2H8Te2WO8
_chemical_formula_sum            'H8 N2 O8 Te2 W'
_chemical_formula_weight         603.1
_chemical_name_common            'Ammonium Tungstate Tellurite'
_chemical_name_systematic
;
Diammonium [oxtaoxidoditellurato(IV)]tungstate
;
_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
_cell_angle_beta                 98.8(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.4430(10)
_cell_length_b                   6.8830(10)
_cell_length_c                   9.3010(10)
_cell_measurement_reflns_used    1027
_cell_measurement_temperature    295
_cell_measurement_theta_max      21.22
_cell_measurement_theta_min      1.79
_cell_volume                     407.6(2)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'XDS (Kabsch, 2010)'
_computing_data_reduction
;
XDS (Kabsch, 2010)
JANA2006 (Petricek <i>et al.</i>,  2006)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'JANA2006 (Petricek <i>et al.</i>,  2006)'
_computing_structure_refinement  'JANA2006 (Petricek <i>et al.</i>,  2006)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1997)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.41
_diffrn_measured_fraction_theta_max 0.13
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  Huber
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  ROMO
_diffrn_radiation_source         'Beamline D3, Hasylab'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.3978
_diffrn_reflns_av_R_equivalents  0.1415
_diffrn_reflns_av_sigmaI/netI    0.1131
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1027
_diffrn_reflns_reduction_process
;
XDS (Kabsch, 2010)
Jana2006 (Petricek et al., 2006)
;
_diffrn_reflns_theta_full        9.7
_diffrn_reflns_theta_max         21.22
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    4.235
_exptl_absorpt_correction_T_max  0.6097
_exptl_absorpt_correction_T_min  0.4706
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(JANA2006; Petricek <i>et al.</i>,  2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.912
_exptl_crystal_description       'irregular plate shape'
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.026
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         4.55
_refine_diff_density_min         -4.06
_refine_ls_abs_structure_details 'refinement as inversion twin'
_refine_ls_abs_structure_Flack   0.00(10)
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.27
_refine_ls_number_constraints    0
_refine_ls_number_parameters     48
_refine_ls_number_reflns         599
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.1117
_refine_ls_shift/su_max          0.0063
_refine_ls_shift/su_mean         0.0009
_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          0.0948
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                599
_reflns_number_total             599
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            fa3227.cif
_cod_data_source_block           I
_cod_original_cell_volume        407.7(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'H8 N2 O8 Te2 W1'
_cod_database_code               2017701
_cod_database_fobs_code          2017701