#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/19/2101924.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_2101924
loop_
_publ_author_name
'Hester, J. R.'
'Tomimoto, K.'
'Noma, H.'
'Okamura, F. P.'
'Akimitsu, J.'
_publ_section_title
;
 Electron Density in YTiO₃
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              739
_journal_page_last               744
_journal_paper_doi               10.1107/S010876819700551X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'O3 Ti Y'
_chemical_formula_weight         184.79
_space_group_IT_number           62
_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                   5.6901(4)
_cell_length_b                   7.6130(7)
_cell_length_c                   5.3381(6)
_cell_measurement_reflns_used    3
_cell_measurement_temperature    293
_cell_measurement_theta_max      6.9
_cell_measurement_theta_min      4.5
_cell_volume                     231.24(4)
_diffrn_measurement_device       Huber
_diffrn_measurement_method       θ
_diffrn_radiation_type           WK\a
_diffrn_radiation_wavelength     0.21060
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -22
_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            13340
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    1.02
_exptl_absorpt_correction_T_max  0.322
_exptl_absorpt_correction_T_min  0.310
_exptl_absorpt_correction_type   'spherical (Tibballs, 1982)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.308
_exptl_crystal_description       sphere
_exptl_crystal_size_rad          0.40
_refine_diff_density_max         1.60
_refine_diff_density_min         -1.53
_refine_ls_extinction_coef       'y = 0.84'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_obs   1.64(2)
_refine_ls_number_parameters     29
_refine_ls_number_reflns         2898
_refine_ls_R_factor_obs          0.0024
_refine_ls_shift/esd_max         0.0016
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0017
_reflns_number_observed          2898
_reflns_number_total             2996
_reflns_observed_criterion       F>0
_cod_data_source_file            oa0005.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'O3 Ti1 Y1'
_cod_database_code               2101924
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 .073390(10) .25 .978950(10)
Ti .5 .0 .0
O1 .45736(9) .25 .12090(10)
O2 .30942(6) .05824(6) .69031(7)
