Electron Density in YTiO~3~
Hester, J. R.; Tomimoto, K.; Noma, H.; Okamura, F. P.; Akimitsu, J.; Acta Crystallographica Section B 53 (1997) 739–744; doi:10.1107/S010876819700551X

data_2101923
_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_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                   5.6890(10)
_cell_length_b                   7.6094(9)
_cell_length_c                   5.3350(8)
_cell_measurement_reflns_used    3
_cell_measurement_temperature    293
_cell_measurement_theta_max      6.9
_cell_measurement_theta_min      4.5
_cell_volume                     230.95(6)
_diffrn_measurement_device       Huber
_diffrn_measurement_method       \q
_diffrn_radiation_type           WK\a
_diffrn_radiation_wavelength     0.21060
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11343
_diffrn_reflns_theta_max         15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    1.02
_exptl_absorpt_correction_T_max  0.314
_exptl_absorpt_correction_T_min  0.310
_exptl_absorpt_correction_type   'spherical (Tibballs, 1982)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.314
_exptl_crystal_description       sphere
_exptl_crystal_size_rad          0.40
_refine_diff_density_max         0.94
_refine_diff_density_min         -1.20
_refine_ls_extinction_coef       'y = 0.86'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_obs   2.27(4)
_refine_ls_number_parameters     29
_refine_ls_number_reflns         1864
_refine_ls_R_factor_obs          0.0017
_refine_ls_shift/esd_max         0.0017
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0013
_reflns_number_observed          1864
_reflns_number_total             1906
_reflns_observed_criterion       F>0
_cod_data_source_file            oa0005.cif
_cod_data_source_block           1
_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               2101923