A high-pressure single-crystal synchrotron diffraction study of NH~4~RbTe~4~O~9~·2H~2~O: stability of three different TeO~<i>x~</i> coordination polyhedra
Friese, K.; Halasyamani, P. S.; Tolkiehn, M.; Grzechnik, A.; Acta Crystallographica Section C 67 (2011) i45–i49; doi:10.1107/S0108270111025728

data_2018253
_publ_section_title
;
 A high-pressure single-crystal synchrotron diffraction study of
 NH~4~RbTe~4~O~9~&#x00B7;2H~2~O: stability of three different
 TeO~<i>x~</i> coordination polyhedra
;
_journal_coeditor_code           LG3063
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i45
_journal_page_last               i49
_journal_paper_doi               10.1107/S0108270111025728
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'N H4 Rb Te4 O9 , 2H2 O'
_chemical_formula_moiety         'O9 Te4 (NH4) 2(H2O) Rb'
_chemical_formula_sum            'H8 N O11 Rb Te4'
_chemical_formula_weight         793.9
_chemical_name_systematic
;
ammonium rubidium nonaoxotetratellurate(IV) dihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.61(18)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.770(4)
_cell_length_b                   6.645(4)
_cell_length_c                   20.800(7)
_cell_measurement_reflns_used    2941
_cell_measurement_temperature    293
_cell_measurement_theta_max      20.898
_cell_measurement_theta_min      1.24
_cell_volume                     2541(2)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Automar (Marresearch, 2009)'
_computing_data_reduction
;
XDS (Kabsch, 2010) and JANA2006 (Pet\<r\'i\<cek <i>et al.</i>,
2006)
;
_computing_molecular_graphics    'ATOMS (Dowty, 1999)'
_computing_publication_material
;
JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)
;
_computing_structure_refinement
;
JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)
;
_computing_structure_solution    'coordinates from Kim & Halasyamani (2008)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.41
_diffrn_measured_fraction_theta_max 0.12
_diffrn_measurement_device       'Huber four-circle'
_diffrn_measurement_device_type
'Huber four-circle diffractometer with Marresearch MarCCD165 area detector'
_diffrn_measurement_method       \f
_diffrn_radiation_source         HASYLAB
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.3978
_diffrn_reflns_av_R_equivalents  0.1888
_diffrn_reflns_av_sigmaI/netI    0.0836
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2941
_diffrn_reflns_reduction_process
;
XDS (Kabsch, 2010) and JANA2006 (Pet\<r\'i\<cek et al., 2006)
;
_diffrn_reflns_theta_full        8.73
_diffrn_reflns_theta_max         20.898
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    2.223
_exptl_absorpt_correction_T_max  0.7863
_exptl_absorpt_correction_T_min  0.5315
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'(JANA2006; Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    4.112
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         4.36
_refine_diff_density_min         -3.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.38
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_constraints    0
_refine_ls_number_parameters     85
_refine_ls_number_reflns         987
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.1251
_refine_ls_shift/su_max          0.0042
_refine_ls_shift/su_mean         0.0005
_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          0.1149
_refine_ls_wR_factor_ref         0.1149
_reflns_number_gt                987
_reflns_number_total             987
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            lg3063.cif
_cod_data_source_block           I_1.13GPa
_cod_original_cell_volume        2541(3)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_original_formula_sum        'H8 N1 O11 Rb1 Te4'
_cod_database_code               2018253
_cod_database_fobs_code          2018253