#------------------------------------------------------------------------------
#$Date: 2012-01-04 12:35:04 +0200 (Wed, 04 Jan 2012) $
#$Revision: 31985 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/19/2101925.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101925
loop_
_publ_author_name
'Hester, J. R.'
'Tomimoto, K.'
'Noma, H.'
'Okamura, F. P.'
'Akimitsu, J.'
_publ_section_title
;
 Electron Density in YTiO~3~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              739
_journal_page_last               744
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'O3 Ti Y'
_[local]_cod_chemical_formula_sum_orig 'O3 Ti1 Y1'
_chemical_formula_weight         184.79
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.690(4)
_cell_length_b                   7.583(6)
_cell_length_c                   5.318(5)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    127
_cell_measurement_theta_max      13.95
_cell_measurement_theta_min      4.5
_cell_volume                     229.5(3)
_diffrn_measurement_device       Huber
_diffrn_measurement_method       \q
_diffrn_radiation_type           WK\a
_diffrn_radiation_wavelength     0.21060
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12493
_diffrn_reflns_theta_max         17.7
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    1.02
_exptl_absorpt_correction_T_max  0.316
_exptl_absorpt_correction_T_min  0.310
_exptl_absorpt_correction_type   'spherical (Tibballs, 1982)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.35
_exptl_crystal_description       sphere
_exptl_crystal_size_rad          0.40
_refine_diff_density_max         1.39
_refine_diff_density_min         -1.66
_refine_ls_extinction_coef       'y = 0.85'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_obs   1.80(2)
_refine_ls_number_parameters     29
_refine_ls_number_reflns         2916
_refine_ls_R_factor_obs          0.0021
_refine_ls_shift/esd_max         0.0015
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'w = 1/\s^2^(F)'
_refine_ls_wR_factor_obs         0.0015
_reflns_number_observed          2916
_reflns_number_total             2968
_reflns_observed_criterion       F>0
_[local]_cod_data_source_file    oa0005.cif
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,y,1/2-z
x,1/2-y,z
1/2-x,1/2+y,1/2+z
-x,-y,-z
1/2-x,-y,1/2+z
-x,1/2+y,-z
1/2+x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Y .074390(10) .25 .977960(10)
Ti .5 .0 .0
O1 .45729(9) .25 .12192(9)
O2 .30980(6) .05827(5) .69019(7)
_cod_database_code 2101925