#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/14/4001400.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4001400
loop_
_publ_author_name
'Go, Yong Bok'
'Jacobson, Allan J.'
_publ_section_title
;
 Solid Solution Precursors to Gadolinia-Doped Ceria Prepared via a
 Low-Temperature Solution Route
;
_journal_issue                   19
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4702
_journal_paper_doi               10.1021/cm071310k
_journal_volume                  19
_journal_year                    2007
_chemical_formula_analytical     'Ce0.9 Gd0.1 C H O4'
_chemical_formula_moiety         'Ce0.9 Gd0.1 CO3 OH'
_chemical_formula_sum            'C H Ce0.9 Gd0.1 O4'
_chemical_formula_weight         217.84
_chemical_name_systematic
; 
cerium gadolinium carbonato hydroxide
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.5501(2)
_cell_length_b                   7.3054(2)
_cell_length_c                   5.0045(1)
_cell_measurement_temperature    298
_cell_volume                     312.591(13)
_computing_structure_refinement  GSAS
_computing_structure_solution
;
FOX 1.2: V. Favre-Nicolin, R. J. Cerny, 
Appl. Cryst. 2002, 35, 734
;
_diffrn_ambient_temperature      298
_diffrn_detector_type            'germanium solid-state detector'
_diffrn_measurement_device_type  'Scintag XDS 2000 diffractometer'
_diffrn_radiation_monochromator  CuK\a
_diffrn_radiation_polarisn_ratio 0.7
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_crystal_density_diffrn    4.650
_exptl_crystal_F_000             390.4
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  colorless
_pd_char_particle_morphology     'cubic block'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        60.00
_pd_meas_2theta_range_min        5.00
_pd_meas_number_of_points        2751
_pd_meas_scan_method             step
_pd_prep_temperature             298
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        60.00
_pd_proc_2theta_range_min        10.00
_pd_proc_info_datetime           2007-04-12T21:34:49
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  8 terms.
 Shifted Chebyshev function of 1st kind
      1:    120.705     2:   -88.6667     3:    39.2980     4:   -22.6535    
      5:    7.72394     6:   -3.16833     7:    6.49786     8:   -4.51295    
;
_pd_proc_ls_peak_cutoff          0.02000
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Peak tails are ignored  where the intensity is below 0.0200 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0643
_pd_proc_ls_prof_wR_expected     0.0534
_pd_proc_ls_prof_wR_factor       0.0913
_pd_proc_number_of_points        2751
_pd_spec_mounting                'amorphous stainless steel sample holder'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              '10 mm'
_pd_spec_size_thick              '0.6 mm'
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.73
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     31
_refine_ls_number_restraints     4
_refine_ls_R_Fsqd_factor         0.03063
_refine_ls_shift/su_max          0.2
_refine_ls_shift/su_mean         0.76
_reflns_d_resolution_high        1.549
_reflns_d_resolution_low         5.554
_reflns_limit_h_max              5
_reflns_limit_h_min              0
_reflns_limit_k_max              4
_reflns_limit_k_min              0
_reflns_limit_l_max              3
_reflns_limit_l_min              0
_reflns_number_total             128
_cod_data_source_file            cm071310ksi20070514_012815.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (68
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (108 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        312.59(2)
_cod_original_sg_symbol_Hall     'P 21 21 21'
_cod_original_formula_sum        'C H Ce0.90 Gd0.10 O4'
_cod_database_code               4001400
#BEGIN Tags that were not found in dictionaries:
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 +x+1/2,-y+1/2,-z
3 -x,+y+1/2,-z+1/2
4 -x+1/2,-y,+z+1/2
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Ce CE1 0.91628(12) 0.64495(15) 0.7546(9) 0.9 Uiso 0.0112(7) 4
O O1 1.0554(11) 0.2092(12) 0.267(8) 1.0 Uiso 0.00371 4
O O2 0.8597(29) 0.3404(28) -0.001(5) 1.0 Uiso 0.00371 4
O O3 0.8694(30) 0.3481(29) 0.448(4) 1.0 Uiso 0.00371 4
O O4 0.8490(9) 0.9661(11) 0.738(6) 1.0 Uiso 0.00371 4
C C1 0.9314(9) 0.3045(15) 0.255(6) 1.0 Uiso 0.017 4
Gd GD1 0.91628(12) 0.64495(15) 0.7546(9) 0.1 Uiso 0.0112(7) 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Ce 3.6 0.000 0.000 21.1671 2.81219 19.7695 0.22684 11.8513 17.6083 3.33049
127.113 1.86264 International_Tables_Vol_C
O 16.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700
32.9089 0.25080 International_Tables_Vol_C
C 4.0 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500
51.6512 0.21560 International_Tables_Vol_C
Gd 0.4 0.000 0.000 25.0709 2.25341 19.0798 0.18195 13.8518 12.9331 3.54545
101.398 2.41960 International_Tables_Vol_C
loop_
_diffrn_radiation_wavelength
1.54178
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 CE1 O1 156.1(4) 3_755 3_756 n
O1 CE1 O2 129.2(5) 3_755 1_556 n
O1 CE1 O2 51.9(6) 3_755 3_755 n
O1 CE1 O2 66.8(5) 3_755 4_665 n
O1 CE1 O3 66.2(5) 3_755 1_555 n
O1 CE1 O3 116.3(5) 3_755 4_665 n
O1 CE1 O4 79.4(7) 3_755 1_555 n
O1 CE1 O4 92.0(7) 3_755 3_746 n
O1 CE1 O2 73.8(5) 3_756 1_556 n
O1 CE1 O2 106.7(6) 3_756 3_755 n
O1 CE1 O2 123.0(5) 3_756 4_665 n
O1 CE1 O3 136.6(5) 3_756 1_555 n
O1 CE1 O3 74.2(5) 3_756 4_665 n
O1 CE1 O4 82.6(7) 3_756 1_555 n
O1 CE1 O4 90.4(7) 3_756 3_746 n
O2 CE1 O2 144.0(5) 1_556 3_755 n
O2 CE1 O2 95.5(5) 1_556 4_665 n
O2 CE1 O3 63.09(25) 1_556 1_555 n
O2 CE1 O3 70.6(6) 1_556 4_665 n
O2 CE1 O4 143.8(7) 1_556 1_555 n
O2 CE1 O4 71.3(7) 1_556 3_746 n
O2 CE1 O2 112.17(23) 3_755 4_665 n
O2 CE1 O3 105.3(6) 3_755 1_555 n
O2 CE1 O3 145.2(8) 3_755 4_665 n
O2 CE1 O4 68.9(6) 3_755 1_555 n
O2 CE1 O4 72.7(6) 3_755 3_746 n
O2 CE1 O3 68.2(6) 4_665 1_555 n
O2 CE1 O3 50.07(24) 4_665 4_665 n
O2 CE1 O4 74.7(6) 4_665 1_555 n
O2 CE1 O4 139.9(7) 4_665 3_746 n
O3 CE1 O3 95.0(5) 1_555 4_665 n
O3 CE1 O4 136.7(8) 1_555 1_555 n
O3 CE1 O4 72.2(7) 1_555 3_746 n
O3 CE1 O4 76.9(6) 4_665 1_555 n
O3 CE1 O4 141.6(7) 4_665 3_746 n
O4 CE1 O4 136.85(24) 1_555 3_746 n
CE1 O1 CE1 156.1(4) 3_745 3_746 n
CE1 O1 C1 97.1(10) 3_745 1_555 n
CE1 O1 GD1 0.0 3_745 3_745 n
CE1 O1 GD1 156.1(4) 3_745 3_746 n
CE1 O1 C1 103.7(11) 3_746 1_555 n
CE1 O1 GD1 156.1(4) 3_746 3_745 n
CE1 O1 GD1 0.0 3_746 3_746 n
C1 O1 GD1 97.1(10) 1_555 3_745 n
C1 O1 GD1 103.7(11) 1_555 3_746 n
GD1 O1 GD1 156.1(4) 3_745 3_746 n
CE1 O2 CE1 95.7(8) 1_554 3_745 n
CE1 O2 CE1 110.8(8) 1_554 4_664 n
CE1 O2 C1 119.8(13) 1_554 1_555 n
CE1 O2 GD1 0.0 1_554 1_554 n
CE1 O2 GD1 110.8(8) 1_554 4_664 n
CE1 O2 CE1 150.1(9) 3_745 4_664 n
CE1 O2 C1 91.1(10) 3_745 1_555 n
CE1 O2 GD1 95.7(8) 3_745 1_554 n
CE1 O2 GD1 150.1(9) 3_745 4_664 n
CE1 O2 C1 87.6(9) 4_664 1_555 n
CE1 O2 GD1 110.8(8) 4_664 1_554 n
CE1 O2 GD1 0.0 4_664 4_664 n
C1 O2 GD1 119.8(13) 1_555 1_554 n
C1 O2 GD1 87.6(9) 1_555 4_664 n
GD1 O2 GD1 110.8(8) 1_554 4_664 n
CE1 O3 CE1 109.5(8) 1_555 4_664 n
CE1 O3 C1 129.5(17) 1_555 1_555 n
CE1 O3 GD1 0.0 1_555 1_555 n
CE1 O3 GD1 109.5(8) 1_555 4_664 n
CE1 O3 C1 97.1(12) 4_664 1_555 n
CE1 O3 GD1 109.5(8) 4_664 1_555 n
CE1 O3 GD1 0.0 4_664 4_664 n
C1 O3 GD1 129.5(17) 1_555 1_555 n
C1 O3 GD1 97.1(12) 1_555 4_664 n
GD1 O3 GD1 109.5(8) 1_555 4_664 n
CE1 O4 CE1 109.25(31) 1_555 3_756 n
CE1 O4 GD1 0.0 1_555 1_555 n
CE1 O4 GD1 109.25(31) 1_555 3_756 n
CE1 O4 GD1 109.25(31) 3_756 1_555 n
CE1 O4 GD1 0.0 3_756 3_756 n
GD1 O4 GD1 109.25(31) 1_555 3_756 n
O1 C1 O2 119.93(10) 1_555 1_555 n
O1 C1 O3 119.66(34) 1_555 1_555 n
O2 C1 O3 120.06(20) 1_555 1_555 n
O1 GD1 O1 156.1(4) 3_755 3_756 n
O1 GD1 O2 129.2(5) 3_755 1_556 n
O1 GD1 O2 66.8(5) 3_755 4_665 n
O1 GD1 O3 66.2(5) 3_755 1_555 n
O1 GD1 O3 116.3(5) 3_755 4_665 n
O1 GD1 O4 79.4(7) 3_755 1_555 n
O1 GD1 O4 92.0(7) 3_755 3_746 n
O1 GD1 O2 73.8(5) 3_756 1_556 n
O1 GD1 O2 123.0(5) 3_756 4_665 n
O1 GD1 O3 136.6(5) 3_756 1_555 n
O1 GD1 O3 74.2(5) 3_756 4_665 n
O1 GD1 O4 82.6(7) 3_756 1_555 n
O1 GD1 O4 90.4(7) 3_756 3_746 n
O2 GD1 O2 95.5(5) 1_556 4_665 n
O2 GD1 O3 63.09(25) 1_556 1_555 n
O2 GD1 O3 70.6(6) 1_556 4_665 n
O2 GD1 O4 143.8(7) 1_556 1_555 n
O2 GD1 O4 71.3(7) 1_556 3_746 n
O2 GD1 O3 68.2(6) 4_665 1_555 n
O2 GD1 O3 50.07(24) 4_665 4_665 n
O2 GD1 O4 74.7(6) 4_665 1_555 n
O2 GD1 O4 139.9(7) 4_665 3_746 n
O3 GD1 O3 95.0(5) 1_555 4_665 n
O3 GD1 O4 136.7(8) 1_555 1_555 n
O3 GD1 O4 72.2(7) 1_555 3_746 n
O3 GD1 O4 76.9(6) 4_665 1_555 n
O3 GD1 O4 141.6(7) 4_665 3_746 n
O4 GD1 O4 136.85(24) 1_555 3_746 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
CE1 CE1 3.9235(7) 3_746 n
CE1 CE1 3.9235(7) 3_756 n
CE1 O1 2.66(4) 3_755 n
CE1 O1 2.45(4) 3_756 n
CE1 O2 2.585(21) 1_556 n
CE1 O2 2.706(23) 3_755 n
CE1 O2 2.686(24) 4_665 n
CE1 O3 2.686(22) 1_555 n
CE1 O3 2.788(24) 3_756 n
CE1 O3 2.628(25) 4_665 n
CE1 O4 2.417(8) 1_555 n
CE1 O4 2.395(8) 3_746 n
CE1 C1 3.090(24) 3_755 n
CE1 C1 3.015(24) 3_756 n
CE1 C1 2.995(7) 4_665 n
CE1 GD1 3.9235(7) 3_746 n
CE1 GD1 3.9235(7) 3_756 n
O1 CE1 2.66(4) 3_745 n
O1 CE1 2.45(4) 3_746 n
O1 O3 2.093(29) 1_555 n
O1 C1 1.270(10) 1_555 n
O1 GD1 2.66(4) 3_745 n
O1 GD1 2.45(4) 3_746 n
O2 CE1 2.585(21) 1_554 n
O2 CE1 2.706(23) 3_745 n
O2 CE1 2.686(24) 4_664 n
O2 C1 1.442(34) 1_555 n
O2 GD1 2.585(21) 1_554 n
O2 GD1 2.706(23) 3_745 n
O2 GD1 2.686(24) 4_664 n
O3 CE1 2.686(22) 1_555 n
O3 CE1 2.788(24) 3_746 n
O3 CE1 2.628(25) 4_664 n
O3 O1 2.093(29) 1_555 n
O3 C1 1.150(34) 1_555 n
O3 GD1 2.686(22) 1_555 n
O3 GD1 2.788(24) 3_746 n
O3 GD1 2.628(25) 4_664 n
O4 CE1 2.417(8) 1_555 n
O4 CE1 2.395(8) 3_756 n
O4 GD1 2.417(8) 1_555 n
O4 GD1 2.395(8) 3_756 n
C1 CE1 3.090(24) 3_745 n
C1 CE1 3.015(24) 3_746 n
C1 CE1 2.995(7) 4_664 n
C1 O1 1.270(10) 1_555 n
C1 O2 1.442(34) 1_555 n
C1 O3 1.150(34) 1_555 n
C1 GD1 3.090(24) 3_745 n
C1 GD1 3.015(24) 3_746 n
C1 GD1 2.995(7) 4_664 n
GD1 CE1 3.9235(7) 3_746 n
GD1 CE1 3.9235(7) 3_756 n
GD1 O1 2.66(4) 3_755 n
GD1 O1 2.45(4) 3_756 n
GD1 O2 2.585(21) 1_556 n
GD1 O2 2.706(23) 3_755 n
GD1 O2 2.686(24) 4_665 n
GD1 O3 2.686(22) 1_555 n
GD1 O3 2.788(24) 3_756 n
GD1 O3 2.628(25) 4_665 n
GD1 O4 2.417(8) 1_555 n
GD1 O4 2.395(8) 3_746 n
GD1 C1 3.090(24) 3_755 n
GD1 C1 3.015(24) 3_756 n
GD1 C1 2.995(7) 4_665 n
GD1 GD1 3.9235(7) 3_746 n
GD1 GD1 3.9235(7) 3_756 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
739.0 0.0 774.68182 .
703.0 0.0 771.28113 .
680.0 0.0 767.89667 .
724.0 0.0 764.52832 .
728.0 0.0 761.17627 .
719.0 0.0 757.84021 .
705.0 0.0 754.52026 .
682.0 0.0 751.21619 .
641.0 0.0 747.92798 .
662.0 0.0 744.65576 .
732.0 0.0 741.39917 .
730.0 0.0 738.15820 .
629.0 0.0 734.93298 .
667.0 0.0 731.72333 .
692.0 0.0 728.52930 .
646.0 0.0 725.35052 .
592.0 0.0 722.18738 .
652.0 0.0 719.03937 .
647.0 0.0 715.90686 .
668.0 0.0 712.78931 .
649.0 0.0 709.68713 .
680.0 0.0 706.59991 .
623.0 0.0 703.52777 .
650.0 0.0 700.47064 .
651.0 0.0 697.42841 .
628.0 0.0 694.40100 .
638.0 0.0 691.38849 .
659.0 0.0 688.39050 .
629.0 0.0 685.40741 .
611.0 0.0 682.43878 .
591.0 0.0 679.48486 .
652.0 0.0 676.54535 .
615.0 0.0 673.62030 .
611.0 0.0 670.70959 .
621.0 0.0 667.81335 .
615.0 0.0 664.93115 .
576.0 0.0 662.06335 .
575.0 0.0 659.20972 .
556.0 0.0 656.36993 .
620.0 0.0 653.54443 .
574.0 0.0 650.73291 .
585.0 0.0 647.93524 .
584.0 0.0 645.15143 .
614.0 0.0 642.38147 .
568.0 0.0 639.62524 .
532.0 0.0 636.88287 .
599.0 0.0 634.15393 .
580.0 0.0 631.43854 .
582.0 0.0 628.73688 .
568.0 0.0 626.04865 .
576.0 0.0 623.37372 .
569.0 0.0 620.71222 .
543.0 0.0 618.06415 .
498.0 0.0 615.42926 .
519.0 0.0 612.80750 .
578.0 0.0 610.19897 .
527.0 0.0 607.60358 .
566.0 0.0 605.02112 .
531.0 0.0 602.45160 .
556.0 0.0 599.89520 .
557.0 0.0 597.35156 .
502.0 0.0 594.82080 .
514.0 0.0 592.30273 .
509.0 0.0 589.79742 .
517.0 0.0 587.30475 .
533.0 0.0 584.82477 .
507.0 0.0 582.35724 .
513.0 0.0 579.90234 .
532.0 0.0 577.45990 .
495.0 0.0 575.02979 .
513.0 0.0 572.61206 .
519.0 0.0 570.20660 .
509.0 0.0 567.81348 .
505.0 0.0 565.43250 .
518.0 0.0 563.06366 .
507.0 0.0 560.70697 .
518.0 0.0 558.36230 .
449.0 0.0 556.02954 .
473.0 0.0 553.70880 .
496.0 0.0 551.39990 .
490.0 0.0 549.10297 .
485.0 0.0 546.81769 .
520.0 0.0 544.54425 .
464.0 0.0 542.28247 .
489.0 0.0 540.03235 .
467.0 0.0 537.79370 .
507.0 0.0 535.56671 .
502.0 0.0 533.35120 .
478.0 0.0 531.14703 .
532.0 0.0 528.95441 .
460.0 0.0 526.77307 .
490.0 0.0 524.60309 .
447.0 0.0 522.44427 .
446.0 0.0 520.29675 .
448.0 0.0 518.16028 .
482.0 0.0 516.03503 .
489.0 0.0 513.92072 .
440.0 0.0 511.81747 .
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70.0 . . .
