X-ray diffraction using focused-ion-beam-prepared single crystals
Weigel, Tina; Funke, Claudia; Zschornak, Matthias; Behm, Thomas; Stöcker, Hartmut; Leisegang, Tilmann; Meyer, Dirk C.; Journal of Applied Crystallography 53 (2020) 614–; doi:10.1107/S1600576720003143

data_2300665
_publ_section_title
;
 X-ray diffraction using focused-ion-beam-prepared single crystals
;
_journal_coeditor_code           IN5030SUP1
_journal_issue                   3
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              614
_journal_paper_doi               10.1107/S1600576720003143
_journal_volume                  53
_journal_year                    2020
_chemical_formula_sum            'Li Nb O3'
_chemical_formula_weight         147.8
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.15050(10)
_cell_length_b                   5.15050(10)
_cell_length_c                   13.8742(5)
_cell_measurement_temperature    293
_cell_volume                     318.741(14)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0046
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            10271
_diffrn_reflns_theta_full        58.43
_diffrn_reflns_theta_max         58.43
_diffrn_reflns_theta_min         5.44
_exptl_absorpt_coefficient_mu    5.327
_exptl_absorpt_correction_T_max  0.8202
_exptl_absorpt_correction_T_min  0.7574
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'Jana2006  (Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_density_diffrn    4.6213
_exptl_crystal_F_000             408
_refine_diff_density_max         1.17
_refine_diff_density_min         -0.92
_refine_ls_abs_structure_details
'  508 of Friedel pairs used in the refinement'
_refine_ls_extinction_coef       470(70)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.62
_refine_ls_goodness_of_fit_ref   1.54
_refine_ls_number_constraints    1
_refine_ls_number_parameters     17
_refine_ls_number_reflns         1025
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0163
_refine_ls_shift/su_max          0.0065
_refine_ls_shift/su_mean         0.0015
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0204
_refine_ls_wR_factor_ref         0.0207
_reflns_number_gt                908
_reflns_number_total             1025
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            in5030sup1.cif
_cod_data_source_block           LN1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

data item '_exptl_absorpt_correction_type' value 'Gaussian' was
changed to 'gaussian' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_Hall     'R 3;-2"c'
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'Li1 Nb1 O3'
_cod_database_code               2300665