X-ray diffractometry for the structure determination of a submicrometre single powder grain
Yasuda, Nobuhiro; Murayama, Haruno; Fukuyama, Yoshimitsu; Kim, Jungeun; Kimura, Shigeru; Toriumi, Koshiro; Tanaka, Yoshihito; Moritomo, Yutaka; Kuroiwa, Yoshihiro; Kato, Kenichi; Tanaka, Hitoshi; Takata, Masaki; Journal of Synchrotron Radiation 16 (2009) 352–357; doi:10.1107/S090904950900675X

data_1513252
_publ_section_title
;
 X-ray diffractometry for the structure determination of a submicrometre
 single powder grain
;
_journal_coeditor_code           IA5038
_journal_issue                   3
_journal_name_full               'Journal of Synchrotron Radiation'
_journal_page_first              352
_journal_page_last               357
_journal_paper_doi               10.1107/S090904950900675X
_journal_volume                  16
_journal_year                    2009
_chemical_formula_moiety         'Ba O3 Ti'
_chemical_formula_sum            'Ba O3 Ti'
_chemical_formula_weight         233.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           99
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4 -2'
_symmetry_space_group_name_H-M   'P 4 m m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   3.9905(13)
_cell_length_b                   3.9905(13)
_cell_length_c                   4.0412(14)
_cell_measurement_temperature    300(2)
_cell_volume                     64.35(4)
_computing_cell_refinement       'Rapid Auto(Rigaku)'
_computing_data_collection       'Rapid Auto(Rigaku)'
_computing_data_reduction        'Rapid Auto(Rigaku)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300(2)
_diffrn_detector_area_resol_mean 29
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Saturn 724'
_diffrn_measurement_method       'Oscillation Photograph'
_diffrn_radiation_monochromator  'Si(111) Channel Cut'
_diffrn_radiation_source         'synchrotron radiation SPring-8 BL40XU'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.83351
_diffrn_reflns_av_R_equivalents  0.0940
_diffrn_reflns_av_sigmaI/netI    0.0823
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            468
_diffrn_reflns_theta_full        29.26
_diffrn_reflns_theta_max         29.26
_diffrn_reflns_theta_min         5.92
_exptl_absorpt_coefficient_mu    18.037
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    6.018
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             102
_exptl_crystal_size_max          0.0006
_exptl_crystal_size_mid          0.0006
_exptl_crystal_size_min          0.0003
_refine_diff_density_max         2.079
_refine_diff_density_min         -1.980
_refine_diff_density_rms         0.570
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.8(7)
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         88
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0473P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                85
_reflns_number_total             88
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ia5038sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

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_database_code               1513252