Structural, Spectroscopic, and Computational Studies on Tl4Si5O12: A Microporous Thallium Silicate
Volker Kahlenberg; Lukas Perfler; Jürgen Konzett; Peter Blaha; Inorganic Chemistry 52 (2013) 8941–8949; doi:10.1021/ic401118s

data_4335608
_publ_section_title
;
 Structural, Spectroscopic, and Computational Studies on Tl4Si5O12: A
 Microporous Thallium Silicate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8941
_journal_page_last               8949
_journal_paper_doi               10.1021/ic401118s
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'O12 Si5 Tl4'
_chemical_formula_sum            'O12 Si5 Tl4'
_chemical_formula_weight         1149.93
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_contact_author_address
;
  Institut f\"ur Mineralogie und Petrographie
  Leopold-Franzens-Universit\"at Innsbruck
  Innrain 52
  A-6020 Innsbruck
  Austria
;
_audit_contact_author_email      Volker.Kahlenberg@uibk.ac.at
_audit_contact_author_fax        '+43 512 507 2926'
_audit_contact_author_phone      '+43 512 507 5503'
_audit_creation_date             2012-09-20T13:10:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.534(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2059(5)
_cell_length_b                   11.5796(6)
_cell_length_c                   13.0963(7)
_cell_measurement_reflns_used    2292
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.563
_cell_measurement_theta_min      2.8264
_cell_volume                     1391.71(13)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3575
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0144779
_diffrn_orient_matrix_UB_12      0.0444052
_diffrn_orient_matrix_UB_13      -0.0350829
_diffrn_orient_matrix_UB_21      0.0465721
_diffrn_orient_matrix_UB_22      0.027405
_diffrn_orient_matrix_UB_23      0.0383727
_diffrn_orient_matrix_UB_31      0.0599454
_diffrn_orient_matrix_UB_32      -0.0320333
_diffrn_orient_matrix_UB_33      -0.0158565
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4370
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    46.659
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.28009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
        empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.488
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.368
_refine_diff_density_min         -1.901
_refine_diff_density_rms         0.382
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1407
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0291P)^2^+3.0676P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0657
_reflns_number_gt                1288
_reflns_number_total             1407
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401118s_si_001.cif
_cod_data_source_block           tl-silikat_3
_cod_original_cell_volume        1391.70(13)
_cod_database_code               4335608
_audit_contact_author            'V. Kahlenberg'