The crystal structure of Rb2Ti2O5
Federicci, Rémi; Baptiste, Benoit; Finocchi, Fabio; Popa, Florin; Brohan, Luc; Béneut, Keevin; Giura, Paola; Rousse, Gwenaëlle; Descamps-Mandine, Armel; Douillard, Thierry; Shukla, Abhay; Leridon, Brigitte; Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 73 (2017) 1142–; doi:10.1107/S2052520617013646

data_2021896
_publ_section_title
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 The crystal structure of Rb2Ti2O5&#x000D;
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_journal_coeditor_code           DK5058SUP1
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials'
_journal_page_first              1142
_journal_paper_doi               10.1107/S2052520617013646
_journal_volume                  73
_journal_year                    2017
_chemical_formula_moiety         '0.5(O10 Rb4 Ti4)'
_chemical_formula_sum            'O5 Rb2 Ti2'
_chemical_formula_weight         346.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_primary     direct
_audit_creation_date             2016-03-30
_audit_creation_method
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Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
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_audit_update_record
;
2017-04-21 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 100.308(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.3370(13)
_cell_length_b                   3.8244(5)
_cell_length_c                   6.9946(8)
_cell_measurement_reflns_used    1212
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.1390
_cell_measurement_theta_min      2.9490
_cell_volume                     298.37(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w      0.17  65.17   1.00   20.00    --   26.00 -94.50 145.00   65
  2  \f   -360.01   9.00   1.00   20.00 -12.39  24.00 -49.50    --   369
  3  \w    -33.32  62.68   1.00   20.00    --  -20.00  70.50 -25.00   96
  4  \f    180.35 231.35   1.00   20.00 -28.16 -24.00 140.50    --    51
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0325985000
_diffrn_orient_matrix_UB_12      -0.0049140000
_diffrn_orient_matrix_UB_13      0.0964281000
_diffrn_orient_matrix_UB_21      -0.0426986000
_diffrn_orient_matrix_UB_22      -0.1175328000
_diffrn_orient_matrix_UB_23      0.0263517000
_diffrn_orient_matrix_UB_31      0.0340506000
_diffrn_orient_matrix_UB_32      -0.1434629000
_diffrn_orient_matrix_UB_33      -0.0248939000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1389
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.363
_diffrn_reflns_theta_min         2.960
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    18.824
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.860
_exptl_crystal_description       needle
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.678
_refine_diff_density_min         -1.447
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         351
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0279
_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^)+(0.0437P)^2^+1.2419P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0725
_reflns_Friedel_coverage         0.000
_reflns_number_gt                333
_reflns_number_total             351
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dk5058sup1.cif
_cod_data_source_block           II
_cod_database_code               2021896
_publcif_datablock.id            {a1145387-be42-4378-941b-59a9ea0b78fd}
_chemical_oxdiff_formula         'Rb2 Ti2 O5'
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
;
_shelx_res_checksum              18187
_shelx_hkl_checksum              30233
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.704
_oxdiff_exptl_absorpt_empirical_full_min 0.729
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_publcif_funding_html
;
;