Structure analysis of titanate nanorods by automated electron diffraction tomography
Andrusenko, Iryna; Mugnaioli, Enrico; Gorelik, Tatiana E.; Koll, Dominik; Panthöfer, Martin; Tremel, Wolfgang; Kolb, Ute; Acta Crystallographica Section B 67 (2011) 218–225; doi:10.1107/S0108768111014534

data_2104964
_publ_section_title
;
 Structure analysis of titanate nanorods by automated electron
 diffraction tomography
;
_journal_coeditor_code           KD5050
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              218
_journal_page_last               225
_journal_paper_doi               10.1107/S0108768111014534
_journal_volume                  67
_journal_year                    2011
_chemical_formula_sum            'Na O3 Ti1.25'
_chemical_formula_weight         130.86
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_type_scat_source
'P.A. Doyle, P.S. Turner, Acta Crystallogr. A 1968, 24, 390-397'
_cell_angle_alpha                90.0000
_cell_angle_beta                 136.14(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   21.555(7)
_cell_length_b                   3.7583(9)
_cell_length_c                   11.926(5)
_cell_volume                     669.4(5)
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    Sir2008
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.784
_diffrn_measured_fraction_theta_max 0.784
_diffrn_measurement_device_type
;
FEI TECNAI F-30 S-TWIN TEM with automated diffraction topography (ADT) and
precession electron diffraction (PED) attachments
;
_diffrn_radiation_monochromator  not
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0197
_diffrn_reflns_av_R_equivalents  0.1583
_diffrn_reflns_av_sigmaI/netI    0.1154
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1749
_diffrn_reflns_theta_full        0.70
_diffrn_reflns_theta_max         0.70
_diffrn_reflns_theta_min         0.05
_exptl_absorpt_coefficient_mu    0.012
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'elongated wire'
_exptl_crystal_F_000             173
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.514
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.725
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      3.725
_refine_ls_R_factor_all          0.2679
_refine_ls_R_factor_gt           0.2665
_refine_ls_shift/su_max          0.863
_refine_ls_shift/su_mean         0.305
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5834
_refine_ls_wR_factor_ref         0.5921
_reflns_number_total             628
_cod_data_source_file            kd5050.cif
_cod_data_source_block           I
_cod_original_cell_volume        669.5(4)
_cod_original_sg_symbol_H-M      C2/M
_cod_database_code               2104964