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_2021897
_publ_section_title
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 The crystal structure of Rb2Ti2O5&#x000D;
;
_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)
;
_cell_angle_alpha                90
_cell_angle_beta                 100.298(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.3419(12)
_cell_length_b                   3.8198(5)
_cell_length_c                   7.0103(8)
_cell_measurement_reflns_used    1105
_cell_measurement_temperature    400
_cell_measurement_theta_max      32.8780
_cell_measurement_theta_min      2.9310
_cell_volume                     298.82(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_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      400
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_details
;
  1 omega    0.17   65.17   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0000  -94.4984  145.0028 65

  2 phi   -360.01    9.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
 -12.3949   24.0000  -49.4975     -     369

  3 omega  -33.32   62.68   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.0000   70.5022  -25.0020 96

  4 phi    180.35  231.35   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
 -28.1615  -24.0000  140.4961     -     51
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_orient_matrix_UB_11      0.0320926000
_diffrn_orient_matrix_UB_12      -0.0055720000
_diffrn_orient_matrix_UB_13      0.0965190000
_diffrn_orient_matrix_UB_21      -0.0424729000
_diffrn_orient_matrix_UB_22      -0.1196006000
_diffrn_orient_matrix_UB_23      0.0251053000
_diffrn_orient_matrix_UB_31      0.0347162000
_diffrn_orient_matrix_UB_32      -0.1419848000
_diffrn_orient_matrix_UB_33      -0.0249981000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1859
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.497
_diffrn_reflns_theta_min         2.953
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    18.796
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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    3.854
_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         0.821
_refine_diff_density_min         -1.628
_refine_diff_density_rms         0.228
_refine_ls_extinction_coef       0.0045(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0353
_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^)+(0.0563P)^2^+1.1457P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0918
_reflns_Friedel_coverage         0.000
_reflns_number_gt                511
_reflns_number_total             567
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dk5058sup1.cif
_cod_data_source_block           III
_cod_database_code               2021897
_reflns_odcompleteness_completeness 92.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     32.42
_olex2_refinement_description
;
;
_shelx_res_checksum              82877
_shelx_hkl_checksum              77639
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'