Crystal structure of Sr~5~Te~4~O~12~(OH)~2~, the first basic strontium oxotellurate(IV)
Weil, Matthias; Shirkhanlou, Mahdi; Acta Crystallographica Section E 72 (2016) 1532–1535; doi:10.1107/S2056989016015577

data_2241873
_publ_section_title
;
 Crystal structure of Sr~5~Te~4~O~12~(OH)~2~, the first basic strontium
 oxotellurate(IV)
;
_journal_coeditor_code           HB7619
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1532
_journal_page_last               1535
_journal_paper_doi               10.1107/S2056989016015577
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'Sr5 Te4 O12 (O H)2'
_chemical_formula_moiety         'H2 O14 Sr5 Te4'
_chemical_formula_sum            'H2 O14 Sr5 Te4'
_chemical_formula_weight         1174.52
_chemical_name_systematic
;
Pentastrontium tetrakis[oxotellurate(IV)] dihydroxide
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 107.542(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.0785(10)
_cell_length_b                   5.7927(5)
_cell_length_c                   8.9262(7)
_cell_measurement_reflns_used    2028
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      32.953
_cell_measurement_theta_min      4.238
_cell_volume                     792.71(11)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
ATOMS (Dowty, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.991
_diffrn_reflns_theta_min         2.393
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    23.993
_exptl_absorpt_correction_T_max  0.7954
_exptl_absorpt_correction_T_min  0.0985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.921
_exptl_crystal_description       plate
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.311
_refine_diff_density_min         -1.775
_refine_ls_abs_structure_details
;
Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.058(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1914
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0236P)^2^+0.7139P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                1319
_reflns_number_total             1914
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7619sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2241873
_cod_database_fobs_code          2241873
_shelx_estimated_absorpt_t_min   0.099
_shelx_estimated_absorpt_t_max   0.795
_shelx_hkl_checksum              52252
_shelx_res_checksum              43485
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-21
;