Rb~3~Ti~3~Te~11~
Huang, Fu Qiang; Ibers, James A.; Acta Crystallographica Section C 56 (2000) 1059–1061; doi:10.1107/S0108270100009367

data_2011299
_publ_section_title
;
 Rb~3~Ti~3~Te~11~
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1059
_journal_page_last               1061
_journal_paper_doi               10.1107/S0108270100009367
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'Rb3 Te11 Ti3'
_chemical_formula_weight         1803.71
_chemical_name_systematic        'rubidium titanium polytelluride'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.9540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5757(6)
_cell_length_b                   15.0449(8)
_cell_length_c                   14.7710(8)
_cell_measurement_reflns_used    14466
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.93
_cell_volume                     2347.1(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL97 (Sheldrick, 1997)'
_computing_publication_material  SHELXTL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full .956
_diffrn_measured_fraction_theta_max .956
_diffrn_measurement_device_type  'Bruker Smart 1000 CDD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'standard-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0330
_diffrn_reflns_av_sigmaI/netI    .0287
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14466
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        <2
_exptl_absorpt_coefficient_mu    20.560
_exptl_absorpt_correction_T_max  .511
_exptl_absorpt_correction_T_min  .321
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.104
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2996
_exptl_crystal_size_max          .150
_exptl_crystal_size_mid          .022
_exptl_crystal_size_min          .017
_refine_diff_density_max         2.331
_refine_diff_density_min         -1.889
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         5422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          .0359
_refine_ls_R_factor_gt           .0281
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
 w = 1/[1.00000+(0.0400F~o~^2^)^2^]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0658
_reflns_number_gt                4676
_reflns_number_total             5422
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1300.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'Rb3 Ti3 Te11'
_cod_database_code               2011299
_cod_database_fobs_code          2011299