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#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/14/4001401.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_4001401
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_sum            'C3 H16 Ce1.8 Gd0.2 O17'
_chemical_formula_weight         607.82
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_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            4
_cell_length_a                   8.9475(6)
_cell_length_b                   9.5099(7)
_cell_length_c                   16.9616(12)
_cell_measurement_temperature    293(2)
_cell_volume                     1443.26(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'SIEMENS SMART/CCD'
_diffrn_measurement_method       'narrow frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8380
_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    6.606
_exptl_absorpt_correction_T_max  'Tmin/Tmax ratio 0.8576'
_exptl_absorpt_correction_T_min  'Tmin/Tmax ratio 0.8576'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             1149
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       0.00023(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1784
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.891
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0197
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0085P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0353
_refine_ls_wR_factor_ref         0.0388
_reflns_number_gt                1093
_reflns_number_total             1784
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm071310ksi20070514_012835.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P ccn'
_cod_original_formula_sum        'C3 H16 Ce1.80 Gd0.20 O17'
_cod_database_code               4001401
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.4591(4) 0.5028(4) 0.2169(2) 0.0133(8) Uani 1 1 d .
C2 C 0.2500 0.2500 0.3939(3) 0.0222(11) Uani 1 2 d S
Ce1 Ce 0.2500 0.2500 0.219041(15) 0.01249(9) Uani 0.930(5) 2 d SP
Gd1 Gd 0.2500 0.2500 0.219041(15) 0.01249(9) Uani 0.070(5) 2 d SP
Ce2 Ce 0.7500 0.2500 0.249674(15) 0.01328(9) Uani 0.871(5) 2 d SP
Gd2 Gd 0.7500 0.2500 0.249674(15) 0.01328(9) Uani 0.129(5) 2 d SP
O1 O 0.5233(3) 0.3843(3) 0.20864(15) 0.0196(6) Uani 1 1 d .
O2 O 0.0223(3) 0.3839(3) 0.26186(15) 0.0195(6) Uani 1 1 d .
O3 O 0.1848(3) -0.0072(3) 0.20540(15) 0.0179(6) Uani 1 1 d .
O4 O 0.1779(3) 0.1572(3) 0.35315(15) 0.0179(6) Uani 1 1 d .
O5 O 0.2500 0.2500 0.4667(2) 0.0712(18) Uani 1 2 d S
O6 O 0.6139(3) 0.3239(3) 0.37874(16) 0.0260(7) Uani 1 1 d D
O7 O 0.1230(3) 0.3531(4) 0.09411(17) 0.0345(8) Uani 1 1 d D
O8 O 0.6836(3) 0.1172(3) 0.12045(16) 0.0234(7) Uani 1 1 d D
O9 O 0.8857(5) 0.1103(5) 0.9960(3) 0.0756(14) Uani 1 1 d D
H1 H 0.606(6) 0.266(5) 0.416(3) 0.113 Uiso 1 1 d D
H2 H 0.527(3) 0.350(6) 0.365(3) 0.113 Uiso 1 1 d D
H3 H 0.160(5) 0.319(6) 0.051(2) 0.113 Uiso 1 1 d D
H4 H 0.031(2) 0.349(7) 0.094(3) 0.113 Uiso 1 1 d D
H5 H 0.679(7) 0.031(3) 0.135(3) 0.113 Uiso 1 1 d D
H6 H 0.738(6) 0.123(5) 0.080(2) 0.113 Uiso 1 1 d D
H7 H 0.974(3) 0.101(7) 1.010(4) 0.113 Uiso 1 1 d D
H8 H 0.858(7) 0.052(6) 0.962(3) 0.113 Uiso 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O2 C1 O1 125.6(3) 3_565 .
O2 C1 O3 117.1(3) 3_565 2
O1 C1 O3 117.2(3) . 2
O2 C1 Ce1 160.1(3) 3_565 .
O1 C1 Ce1 65.12(19) . .
O3 C1 Ce1 54.57(17) 2 .
O2 C1 Ce2 64.3(2) 3_565 3_465
O1 C1 Ce2 167.8(3) . 3_465
O3 C1 Ce2 53.01(17) 2 3_465
Ce1 C1 Ce2 103.22(11) . 3_465
O2 C1 Gd2 64.3(2) 3_565 3_465
O1 C1 Gd2 167.8(3) . 3_465
O3 C1 Gd2 53.01(17) 2 3_465
Ce1 C1 Gd2 103.22(11) . 3_465
Ce2 C1 Gd2 0.000(9) 3_465 3_465
O5 C2 O4 122.3(2) . .
O5 C2 O4 122.3(2) . 2
O4 C2 O4 115.4(5) . 2
O5 C2 Ce1 180.0 . .
O4 C2 Ce1 57.7(2) . .
O4 C2 Ce1 57.7(2) 2 .
O2 Ce1 O2 146.37(12) 2 .
O2 Ce1 O4 73.09(8) 2 2
O2 Ce1 O4 76.67(8) . 2
O2 Ce1 O4 76.67(8) 2 .
O2 Ce1 O4 73.09(8) . .
O4 Ce1 O4 51.32(11) 2 .
O2 Ce1 O3 73.90(8) 2 .
O2 Ce1 O3 109.29(8) . .
O4 Ce1 O3 118.70(8) 2 .
O4 Ce1 O3 71.64(8) . .
O2 Ce1 O3 109.29(8) 2 2
O2 Ce1 O3 73.90(8) . 2
O4 Ce1 O3 71.64(8) 2 2
O4 Ce1 O3 118.70(8) . 2
O3 Ce1 O3 169.48(12) . 2
O2 Ce1 O7 141.52(9) 2 .
O2 Ce1 O7 71.90(9) . .
O4 Ce1 O7 135.69(9) 2 .
O4 Ce1 O7 139.09(9) . .
O3 Ce1 O7 100.93(9) . .
O3 Ce1 O7 70.17(9) 2 .
O2 Ce1 O7 71.90(9) 2 2
O2 Ce1 O7 141.52(9) . 2
O4 Ce1 O7 139.09(9) 2 2
O4 Ce1 O7 135.69(9) . 2
O3 Ce1 O7 70.17(9) . 2
O3 Ce1 O7 100.93(9) 2 2
O7 Ce1 O7 70.61(13) . 2
O2 Ce1 O1 62.28(8) 2 .
O2 Ce1 O1 120.14(8) . .
O4 Ce1 O1 70.73(8) 2 .
O4 Ce1 O1 116.43(8) . .
O3 Ce1 O1 130.25(7) . .
O3 Ce1 O1 48.87(7) 2 .
O7 Ce1 O1 99.24(9) . .
O7 Ce1 O1 74.65(9) 2 .
O2 Ce1 O1 120.14(8) 2 2
O2 Ce1 O1 62.28(8) . 2
O4 Ce1 O1 116.43(8) 2 2
O4 Ce1 O1 70.73(8) . 2
O3 Ce1 O1 48.87(7) . 2
O3 Ce1 O1 130.25(7) 2 2
O7 Ce1 O1 74.65(9) . 2
O7 Ce1 O1 99.24(9) 2 2
O1 Ce1 O1 172.68(11) . 2
O2 Ce1 C2 73.18(6) 2 .
O2 Ce1 C2 73.18(6) . .
O4 Ce1 C2 25.66(6) 2 .
O4 Ce1 C2 25.66(6) . .
O3 Ce1 C2 95.26(6) . .
O3 Ce1 C2 95.26(6) 2 .
O7 Ce1 C2 144.69(6) . .
O7 Ce1 C2 144.69(6) 2 .
O1 Ce1 C2 93.66(5) . .
O1 Ce1 C2 93.66(5) 2 .
O2 Ce1 C1 95.84(9) 2 2
O2 Ce1 C1 84.56(9) . 2
O4 Ce1 C1 116.33(9) 2 2
O4 Ce1 C1 65.03(9) . 2
O3 Ce1 C1 24.86(8) . 2
O3 Ce1 C1 154.84(8) 2 2
O7 Ce1 C1 91.11(10) . 2
O7 Ce1 C1 87.78(10) 2 2
O1 Ce1 C1 155.11(8) . 2
O1 Ce1 C1 24.68(8) 2 2
C2 Ce1 C1 90.68(7) . 2
O1 Ce2 O1 147.62(12) . 2_655
O1 Ce2 O3 78.60(8) . 4_655
O1 Ce2 O3 111.57(8) 2_655 4_655
O1 Ce2 O3 111.57(8) . 3
O1 Ce2 O3 78.60(8) 2_655 3
O3 Ce2 O3 144.51(12) 4_655 3
O1 Ce2 O8 80.07(8) . .
O1 Ce2 O8 72.67(9) 2_655 .
O3 Ce2 O8 139.39(8) 4_655 .
O3 Ce2 O8 75.82(8) 3 .
O1 Ce2 O8 72.67(9) . 2_655
O1 Ce2 O8 80.07(8) 2_655 2_655
O3 Ce2 O8 75.82(8) 4_655 2_655
O3 Ce2 O8 139.39(8) 3 2_655
O8 Ce2 O8 64.96(12) . 2_655
O1 Ce2 O6 138.86(9) . 2_655
O1 Ce2 O6 73.51(9) 2_655 2_655
O3 Ce2 O6 83.32(9) 4_655 2_655
O3 Ce2 O6 66.63(8) 3 2_655
O8 Ce2 O6 133.28(9) . 2_655
O8 Ce2 O6 137.23(9) 2_655 2_655
O1 Ce2 O6 73.51(9) . .
O1 Ce2 O6 138.86(9) 2_655 .
O3 Ce2 O6 66.63(8) 4_655 .
O3 Ce2 O6 83.32(9) 3 .
O8 Ce2 O6 137.23(9) . .
O8 Ce2 O6 133.28(9) 2_655 .
O6 Ce2 O6 65.40(12) 2_655 .
O1 Ce2 O2 120.18(8) . 1_655
O1 Ce2 O2 62.55(8) 2_655 1_655
O3 Ce2 O2 49.03(8) 4_655 1_655
O3 Ce2 O2 127.59(8) 3 1_655
O8 Ce2 O2 119.33(8) . 1_655
O8 Ce2 O2 68.70(8) 2_655 1_655
O6 Ce2 O2 69.40(8) 2_655 1_655
O6 Ce2 O2 103.04(8) . 1_655
O1 Ce2 O2 62.55(8) . 2
O1 Ce2 O2 120.18(8) 2_655 2
O3 Ce2 O2 127.59(8) 4_655 2
O3 Ce2 O2 49.03(8) 3 2
O8 Ce2 O2 68.70(8) . 2
O8 Ce2 O2 119.33(8) 2_655 2
O6 Ce2 O2 103.04(8) 2_655 2
O6 Ce2 O2 69.40(8) . 2
O2 Ce2 O2 171.40(11) 1_655 2
O1 Ce2 C1 98.96(9) . 3_565
O1 Ce2 C1 87.00(9) 2_655 3_565
O3 Ce2 C1 24.59(8) 4_655 3_565
O3 Ce2 C1 142.78(8) 3 3_565
O8 Ce2 C1 132.06(9) . 3_565
O8 Ce2 C1 69.07(9) 2_655 3_565
O6 Ce2 C1 76.43(9) 2_655 3_565
O6 Ce2 C1 85.57(9) . 3_565
O2 Ce2 C1 24.51(8) 1_655 3_565
O2 Ce2 C1 151.90(9) 2 3_565
O1 Ce2 C1 87.00(9) . 4_645
O1 Ce2 C1 98.96(9) 2_655 4_645
O3 Ce2 C1 142.78(8) 4_655 4_645
O3 Ce2 C1 24.59(8) 3 4_645
O8 Ce2 C1 69.07(9) . 4_645
O8 Ce2 C1 132.06(9) 2_655 4_645
O6 Ce2 C1 85.57(9) 2_655 4_645
O6 Ce2 C1 76.43(9) . 4_645
O2 Ce2 C1 151.90(9) 1_655 4_645
O2 Ce2 C1 24.51(8) 2 4_645
C1 Ce2 C1 158.64(14) 3_565 4_645
C1 O1 Ce2 142.1(2) . .
C1 O1 Ce1 90.2(2) . .
Ce2 O1 Ce1 117.70(9) . .
C1 O2 Ce1 151.0(2) 3_465 .
C1 O2 Gd2 91.2(2) 3_465 1_455
Ce1 O2 Gd2 117.47(10) . 1_455
C1 O2 Ce2 91.2(2) 3_465 1_455
Ce1 O2 Ce2 117.47(10) . 1_455
Gd2 O2 Ce2 0.0 1_455 1_455
C1 O3 Gd2 102.4(2) 2 3_455
C1 O3 Ce2 102.4(2) 2 3_455
Gd2 O3 Ce2 0.000(11) 3_455 3_455
C1 O3 Ce1 100.6(2) 2 .
Gd2 O3 Ce1 144.34(11) 3_455 .
Ce2 O3 Ce1 144.34(11) 3_455 .
C2 O4 Ce1 96.7(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.269(4) 3_565
C1 O1 1.272(4) .
C1 O3 1.303(4) 2
C1 Ce1 3.047(4) .
C1 Ce2 3.058(4) 3_465
C1 Gd2 3.058(4) 3_465
C2 O5 1.235(6) .
C2 O4 1.293(4) .
C2 O4 1.293(4) 2
C2 Ce1 2.966(5) .
Ce1 O2 2.510(2) 2
Ce1 O2 2.510(2) .
Ce1 O4 2.524(2) 2
Ce1 O4 2.524(2) .
Ce1 O3 2.525(2) .
Ce1 O3 2.525(2) 2
Ce1 O7 2.597(3) .
Ce1 O7 2.597(3) 2
Ce1 O1 2.764(3) .
Ce1 O1 2.764(3) 2
Ce1 C1 3.047(4) 2
Ce2 O1 2.496(2) .
Ce2 O1 2.496(2) 2_655
Ce2 O3 2.501(2) 4_655
Ce2 O3 2.501(2) 3
Ce2 O8 2.598(3) .
Ce2 O8 2.598(3) 2_655
Ce2 O6 2.602(3) 2_655
Ce2 O6 2.602(3) .
Ce2 O2 2.757(3) 1_655
Ce2 O2 2.757(3) 2
Ce2 C1 3.058(4) 3_565
Ce2 C1 3.058(4) 4_645
O2 C1 1.269(4) 3_465
O2 Gd2 2.757(3) 1_455
O2 Ce2 2.757(3) 1_455
O3 C1 1.303(4) 2
O3 Gd2 2.501(2) 3_455
O3 Ce2 2.501(2) 3_455
