#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:06:50 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179032 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/30/4123033.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_4123033
loop_
_publ_author_name
'Elias, Joseph S.'
'Risch, Marcel'
'Giordano, Livia'
'Mansour, Azzam N.'
'Shao-Horn, Yang'
_publ_section_title
;
 Structure, Bonding, and Catalytic Activity of Monodisperse,
 Transition-Metal-Substituted CeO2 Nanoparticles.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              141126140831004
_journal_paper_doi               10.1021/ja509214d
_journal_year                    2014
_chemical_formula_moiety         'C38 H40 Ce2 Cu2 N10 O26'
_chemical_formula_sum            'C38 H40 Ce2 Cu2 N10 O26'
_chemical_formula_weight         1460.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                67.652(2)
_cell_angle_beta                 71.758(2)
_cell_angle_gamma                70.559(2)
_cell_formula_units_Z            1
_cell_length_a                   9.3373(9)
_cell_length_b                   11.5258(11)
_cell_length_c                   13.0679(13)
_cell_measurement_temperature    100(2)
_cell_volume                     1198.2(2)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_data_collection       'APEX2 v2011.4.0 (Bruker-AXS, 2011)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart APEX2 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Incoatech I\mS multilayer optics'
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0159
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            76098
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    2.843
_exptl_absorpt_correction_T_max  0.8709
_exptl_absorpt_correction_T_min  0.6591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.024
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         6965
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0166
_refine_ls_R_factor_gt           0.0150
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0192P)²+0.6227P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0381
_refine_ls_wR_factor_ref         0.0387
_reflns_number_gt                6570
_reflns_number_total             6965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja509214d_si_003.cif
_cod_data_source_block           je20121002(1)_7_f
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4123033
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Ce Ce 0.938556(8) 0.894360(7) 0.697917(6) 0.00963(2) Uani 1 1 d .
Cu Cu 0.902280(19) 1.177862(15) 0.765653(14) 0.01068(4) Uani 1 1 d .
N1 N 1.04638(13) 1.22033(11) 0.82230(10) 0.0125(2) Uani 1 1 d .
N2 N 0.76699(14) 1.35599(11) 0.72040(10) 0.0145(2) Uani 1 1 d .
N3 N 1.27430(14) 0.75625(12) 0.63592(10) 0.0151(2) Uani 1 1 d .
N4 N 0.76316(13) 0.74229(11) 0.91780(10) 0.0140(2) Uani 1 1 d .
N5 N 0.92605(13) 0.81433(11) 0.49992(10) 0.0120(2) Uani 1 1 d .
O1 O 1.01348(11) 0.99364(9) 0.80406(8) 0.01212(18) Uani 1 1 d .
O2 O 0.77988(11) 1.10756(9) 0.71717(8) 0.01288(18) Uani 1 1 d .
O3 O 1.09886(12) 0.73837(9) 0.85876(9) 0.01416(19) Uani 1 1 d .
O4 O 0.64729(11) 0.96406(9) 0.67908(9) 0.01421(19) Uani 1 1 d .
O5 O 1.40748(12) 0.69175(11) 0.63930(10) 0.0231(2) Uani 1 1 d .
O6 O 1.16704(12) 0.70791(10) 0.64058(9) 0.0168(2) Uani 1 1 d .
O7 O 1.23465(12) 0.87537(10) 0.63001(9) 0.0166(2) Uani 1 1 d .
O8 O 0.71361(13) 0.67421(10) 1.01218(9) 0.0213(2) Uani 1 1 d .
O9 O 0.75952(12) 0.85909(10) 0.89903(9) 0.0167(2) Uani 1 1 d .
O10 O 0.82320(12) 0.69826(10) 0.83349(9) 0.01627(19) Uani 1 1 d .
O11 O 0.97759(12) 0.91117(9) 0.48349(8) 0.01426(19) Uani 1 1 d .
O12 O 0.87291(12) 0.75679(9) 0.60034(8) 0.01467(19) Uani 1 1 d .
O13 O 0.92857(13) 0.78028(11) 0.42093(9) 0.0194(2) Uani 1 1 d .
C1 C 1.11967(15) 0.93250(13) 0.86727(11) 0.0111(2) Uani 1 1 d .
C2 C 1.18720(16) 0.99665(13) 0.90505(11) 0.0129(2) Uani 1 1 d .
C3 C 1.30108(16) 0.92622(14) 0.97100(12) 0.0158(3) Uani 1 1 d .
H3 H 1.3450 0.9708 0.9967 0.019 Uiso 1 1 calc R
C4 C 1.34872(17) 0.79372(14) 0.99828(12) 0.0173(3) Uani 1 1 d .
H4 H 1.4252 0.7470 1.0427 0.021 Uiso 1 1 calc R
C5 C 1.28426(16) 0.72772(13) 0.96048(12) 0.0151(3) Uani 1 1 d .
H5 H 1.3183 0.6363 0.9781 0.018 Uiso 1 1 calc R
C6 C 1.17077(15) 0.79589(13) 0.89743(11) 0.0121(2) Uani 1 1 d .
C7 C 1.14979(17) 0.59897(13) 0.88707(12) 0.0164(3) Uani 1 1 d .
H7A H 1.2608 0.5742 0.8538 0.025 Uiso 1 1 calc R
H7B H 1.0907 0.5679 0.8570 0.025 Uiso 1 1 calc R
H7C H 1.1323 0.5604 0.9696 0.025 Uiso 1 1 calc R
C8 C 1.15045(16) 1.13570(13) 0.87595(11) 0.0136(2) Uani 1 1 d .
H8 H 1.2108 1.1692 0.8993 0.016 Uiso 1 1 calc R
C9 C 1.04438(17) 1.35535(13) 0.80594(12) 0.0153(3) Uani 1 1 d .
H9A H 1.1522 1.3611 0.7939 0.018 Uiso 1 1 calc R
H9B H 0.9838 1.3778 0.8759 0.018 Uiso 1 1 calc R
C10 C 0.97538(17) 1.45296(13) 0.70712(13) 0.0165(3) Uani 1 1 d .
H10A H 1.0275 1.4253 0.6387 0.020 Uiso 1 1 calc R
H10B H 0.9951 1.5377 0.6924 0.020 Uiso 1 1 calc R
C11 C 0.80233(18) 1.46809(14) 0.72857(14) 0.0192(3) Uani 1 1 d .
H11A H 0.7528 1.4771 0.8050 0.023 Uiso 1 1 calc R
H11B H 0.7576 1.5480 0.6726 0.023 Uiso 1 1 calc R
C12 C 0.64584(16) 1.38524(13) 0.67958(12) 0.0153(3) Uani 1 1 d .
H12 H 0.5937 1.4743 0.6587 0.018 Uiso 1 1 calc R
C13 C 0.57978(16) 1.30003(13) 0.66169(12) 0.0141(2) Uani 1 1 d .
C14 C 0.64807(15) 1.16736(13) 0.68057(11) 0.0122(2) Uani 1 1 d .
C15 C 0.57248(15) 1.09387(13) 0.65920(11) 0.0130(2) Uani 1 1 d .
C16 C 0.43555(16) 1.15006(14) 0.62067(12) 0.0162(3) Uani 1 1 d .
H16 H 0.3858 1.0986 0.6079 0.019 Uiso 1 1 calc R
C17 C 0.37041(17) 1.28287(15) 0.60052(13) 0.0182(3) Uani 1 1 d .
H17 H 0.2773 1.3219 0.5728 0.022 Uiso 1 1 calc R
C18 C 0.44075(16) 1.35693(14) 0.62072(13) 0.0173(3) Uani 1 1 d .
H18 H 0.3958 1.4470 0.6071 0.021 Uiso 1 1 calc R
C19 C 0.55438(17) 0.88073(14) 0.68723(13) 0.0178(3) Uani 1 1 d .
H19A H 0.4528 0.9004 0.7373 0.027 Uiso 1 1 calc R
H19B H 0.6077 0.7901 0.7182 0.027 Uiso 1 1 calc R
H19C H 0.5400 0.8954 0.6118 0.027 Uiso 1 1 calc R
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Cu Cu 0.3201 1.2651 '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'
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
O1 Ce O2 61.03(3) . .
O1 Ce O7 72.09(3) . .
O2 Ce O7 115.07(3) . .
O1 Ce O9 71.25(3) . .
O2 Ce O9 71.50(3) . .
O7 Ce O9 131.57(3) . .
O1 Ce O10 111.19(3) . .
O2 Ce O10 115.24(3) . .
O7 Ce O10 122.39(3) . .
O9 Ce O10 49.11(3) . .
O1 Ce O6 111.67(3) . .
O2 Ce O6 163.15(3) . .
O7 Ce O6 49.12(3) . .
O9 Ce O6 122.20(3) . .
O10 Ce O6 81.35(3) . .
O1 Ce O4 118.50(3) . .
O2 Ce O4 61.84(3) . .
O7 Ce O4 156.71(3) . .
O9 Ce O4 70.99(3) . .
O10 Ce O4 75.09(3) . .
O6 Ce O4 129.37(3) . .
O1 Ce O11 137.33(3) . .
O2 Ce O11 106.30(3) . .
O7 Ce O11 79.53(3) . .
O9 Ce O11 147.65(3) . .
O10 Ce O11 110.82(3) . .
O6 Ce O11 67.93(3) . .
O4 Ce O11 79.58(3) . .
O1 Ce O12 172.58(3) . .
O2 Ce O12 125.28(3) . .
O7 Ce O12 106.10(3) . .
O9 Ce O12 106.17(3) . .
O10 Ce O12 63.36(3) . .
O6 Ce O12 63.41(3) . .
O4 Ce O12 65.98(3) . .
O11 Ce O12 47.51(3) . .
O1 Ce O3 61.70(3) . .
O2 Ce O3 117.50(3) . .
O7 Ce O3 66.75(3) . .
O9 Ce O3 68.45(3) . .
O10 Ce O3 66.40(3) . .
O6 Ce O3 64.97(3) . .
O4 Ce O3 136.29(3) . .
O11 Ce O3 132.68(3) . .
O12 Ce O3 110.90(3) . .
O1 Ce O11 84.66(3) . 2_776
O2 Ce O11 68.38(3) . 2_776
O7 Ce O11 64.84(3) . 2_776
O9 Ce O11 139.51(3) . 2_776
O10 Ce O11 163.72(3) . 2_776
O6 Ce O11 96.56(3) . 2_776
O4 Ce O11 94.39(3) . 2_776
O11 Ce O11 54.19(4) . 2_776
O12 Ce O11 101.18(3) . 2_776
O3 Ce O11 127.38(3) . 2_776
O1 Ce N3 89.51(3) . .
O2 Ce N3 139.88(3) . .
O7 Ce N3 24.85(3) . .
O9 Ce N3 127.08(3) . .
O10 Ce N3 100.02(3) . .
O6 Ce N3 24.92(3) . .
O4 Ce N3 151.64(3) . .
O11 Ce N3 76.18(3) . .
O12 Ce N3 86.67(3) . .
O3 Ce N3 59.14(3) . .
O11 Ce N3 83.26(3) 2_776 .
O2 Cu O1 79.31(4) . .
O2 Cu N1 170.85(4) . .
O1 Cu N1 91.53(4) . .
O2 Cu N2 92.00(4) . .
O1 Cu N2 171.28(4) . .
N1 Cu N2 97.15(5) . .
O2 Cu O13 90.80(4) . 2_776
O1 Cu O13 90.50(4) . 2_776
N1 Cu O13 89.40(4) . 2_776
N2 Cu O13 90.31(5) . 2_776
O2 Cu Ce 41.10(3) . .
O1 Cu Ce 41.00(3) . .
N1 Cu Ce 130.16(3) . .
N2 Cu Ce 130.85(4) . .
O13 Cu Ce 79.22(3) 2_776 .
C8 N1 C9 113.15(11) . .
C8 N1 Cu 124.44(10) . .
C9 N1 Cu 122.40(9) . .
C12 N2 C11 114.23(12) . .
C12 N2 Cu 124.29(10) . .
C11 N2 Cu 121.47(9) . .
O5 N3 O6 122.09(12) . .
O5 N3 O7 121.50(12) . .
O6 N3 O7 116.39(11) . .
O5 N3 Ce 163.93(10) . .
O6 N3 Ce 60.29(7) . .
O7 N3 Ce 58.43(6) . .
O8 N4 O9 121.76(12) . .
O8 N4 O10 121.65(12) . .
O9 N4 O10 116.58(11) . .
O8 N4 Ce 170.01(9) . .
O9 N4 Ce 58.57(7) . .
O10 N4 Ce 58.92(7) . .
O13 N5 O12 122.00(11) . .
O13 N5 O11 121.60(11) . .
O12 N5 O11 116.40(11) . .
C1 O1 Cu 128.15(8) . .
C1 O1 Ce 124.30(8) . .
Cu O1 Ce 107.33(4) . .
C14 O2 Cu 128.42(8) . .
C14 O2 Ce 123.05(8) . .
Cu O2 Ce 107.56(4) . .
C6 O3 C7 115.97(10) . .
C6 O3 Ce 116.72(8) . .
C7 O3 Ce 125.29(8) . .
C15 O4 C19 115.50(11) . .
C15 O4 Ce 117.48(8) . .
C19 O4 Ce 127.02(8) . .
N3 O6 Ce 94.79(8) . .
N3 O7 Ce 96.72(8) . .
N4 O9 Ce 96.92(8) . .
N4 O10 Ce 96.22(7) . .
N5 O11 Ce 98.35(7) . .
N5 O11 Ce 135.22(8) . 2_776
Ce O11 Ce 125.81(4) . 2_776
N5 O12 Ce 97.62(7) . .
N5 O13 Cu 127.43(9) . 2_776
O1 C1 C2 123.29(12) . .
O1 C1 C6 119.31(12) . .
C2 C1 C6 117.39(12) . .
C1 C2 C3 120.63(12) . .
C1 C2 C8 122.84(12) . .
C3 C2 C8 116.49(12) . .
C4 C3 C2 120.52(13) . .
C3 C4 C5 119.87(13) . .
C6 C5 C4 119.92(13) . .
O3 C6 C5 123.72(12) . .
O3 C6 C1 114.63(11) . .
C5 C6 C1 121.65(12) . .
N1 C8 C2 128.41(13) . .
N1 C9 C10 113.50(11) . .
C9 C10 C11 112.22(12) . .
N2 C11 C10 111.83(12) . .
N2 C12 C13 128.18(13) . .
C14 C13 C18 120.14(13) . .
C14 C13 C12 123.24(12) . .
C18 C13 C12 116.61(12) . .
O2 C14 C13 123.54(12) . .
O2 C14 C15 118.52(12) . .
C13 C14 C15 117.94(12) . .
C16 C15 O4 123.96(12) . .
C16 C15 C14 121.46(13) . .
O4 C15 C14 114.57(11) . .
C15 C16 C17 119.84(13) . .
C18 C17 C16 120.13(13) . .
C17 C18 C13 120.47(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce O1 2.4638(9) .
Ce O2 2.4718(10) .
Ce O7 2.5861(11) .
Ce O9 2.5993(10) .
Ce O10 2.6054(10) .
Ce O6 2.6273(10) .
Ce O4 2.6300(10) .
Ce O11 2.6489(10) .
Ce O12 2.6814(10) .
Ce O3 2.6824(10) .
Ce O11 2.6874(10) 2_776
Ce N3 3.0145(12) .
Cu O2 1.9556(10) .
Cu O1 1.9715(9) .
Cu N1 1.9839(12) .
Cu N2 1.9947(12) .
Cu O13 2.4236(11) 2_776
N1 C8 1.2894(18) .
N1 C9 1.4826(17) .
N2 C12 1.2904(18) .
N2 C11 1.4834(18) .
N3 O5 1.2227(16) .
N3 O6 1.2746(16) .
N3 O7 1.2755(15) .
N4 O8 1.2245(16) .
N4 O9 1.2639(15) .
N4 O10 1.2785(15) .
N5 O13 1.2276(15) .
N5 O12 1.2480(15) .
N5 O11 1.2784(14) .
O1 C1 1.3293(15) .
O2 C14 1.3311(16) .
O3 C6 1.3817(16) .
O3 C7 1.4470(16) .
O4 C15 1.3843(16) .
O4 C19 1.4510(16) .
O11 Ce 2.6874(10) 2_776
O13 Cu 2.4236(11) 2_776
C1 C2 1.4038(18) .
C1 C6 1.4170(18) .
C2 C3 1.4141(19) .
C2 C8 1.4433(19) .
C3 C4 1.375(2) .
C4 C5 1.401(2) .
C5 C6 1.3854(18) .
C9 C10 1.511(2) .
C10 C11 1.512(2) .
C12 C13 1.4380(19) .
C13 C14 1.4030(18) .
C13 C18 1.4154(19) .
C14 C15 1.4122(19) .
C15 C16 1.3826(19) .
C16 C17 1.399(2) .
C17 C18 1.372(2) .
