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#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/58/7025884.cif $
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#
# 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_7025884
loop_
_publ_author_name
'Wang, Jiao'
'Pan, Yingli'
'Chen, Jiangfang'
'Gu, Jiansheng'
'Zhang, Yong'
'Jia, Dingxian'
_publ_section_title
;
 Investigating metal size effects in the Ln/As/Se/amine (Ln = lanthanide
 excluding Pm, amine = en, dien, en+trien) systems: solvothermal syntheses
 and characterizations of lanthanide selenidoarsenates.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7066
_journal_page_last               7072
_journal_paper_doi               10.1039/c0dt00040j
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C6 H26 As Ce N6 O Se4'
_chemical_formula_sum            'C6 H26 As Ce N6 O Se4'
_chemical_formula_weight         729.21
_chemical_name_systematic
;
?
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      147
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   19.073(3)
_cell_length_b                   19.073(3)
_cell_length_c                   9.4673(14)
_cell_measurement_reflns_used    12159
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.0
_cell_volume                     2982.6(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_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  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            28836
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    11.265
_exptl_absorpt_correction_T_max  0.2116
_exptl_absorpt_correction_T_min  0.1386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    2.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2034
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.465
_refine_diff_density_min         -1.245
_refine_diff_density_rms         0.487
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         3509
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+609.0761P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1746
_refine_ls_wR_factor_ref         0.1749
_reflns_number_gt                3447
_reflns_number_total             3509
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00040j.txt
_cod_data_source_block           complex_1b
_cod_original_cell_volume        2982.6(7)
_cod_original_sg_symbol_Hall     P63/m
_cod_database_code               7025884
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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
As1 As 0.34791(16) 0.32498(15) 1.2500(3) 0.0112(6) Uani 1 1 d .
Se1 Se 0.28023(17) 0.24298(16) 1.0589(3) 0.0197(6) Uani 1 1 d .
Se2 Se 0.28024(17) 0.24299(16) 1.4411(3) 0.0197(6) Uani 1 1 d .
Se3 Se 0.33847(16) 0.44065(15) 1.2500(3) 0.0148(6) Uani 1 1 d .
Se4 Se 0.48176(17) 0.36112(18) 1.2500(4) 0.0266(8) Uani 1 1 d .
Ce1 Ce 0.33711(9) 0.31422(9) 0.74997(16) 0.0110(4) Uani 1 1 d D
N1 N 0.2672(12) 0.1484(13) 0.750(3) 0.0211(3) Uani 1 1 d D
N2 N 0.1694(14) 0.2253(12) 0.749(3) 0.0206(3) Uani 1 1 d D
N3A N 0.4813(18) 0.369(3) 0.882(5) 0.0332(5) Uani 0.54 1 d PD
N3B N 0.439(2) 0.274(3) 0.869(8) 0.0392(5) Uani 0.46 1 d PD
N4A N 0.440(2) 0.274(3) 0.632(7) 0.0382(5) Uani 0.54 1 d PD
N4B N 0.482(2) 0.370(3) 0.621(6) 0.0380(5) Uani 0.46 1 d PD
N5A N 0.274(3) 0.3965(18) 0.621(5) 0.0302(4) Uani 0.54 1 d PD
N5B N 0.361(3) 0.449(4) 0.623(6) 0.0309(4) Uani 0.46 1 d PD
N6A N 0.362(3) 0.449(3) 0.877(5) 0.0362(4) Uani 0.54 1 d PD
N6B N 0.273(3) 0.396(2) 0.880(5) 0.0338(4) Uani 0.46 1 d PD
C1 C 0.1782(12) 0.1000(14) 0.751(3) 0.0215(3) Uani 1 1 d D
C2A C 0.137(3) 0.1429(17) 0.693(5) 0.0209(3) Uani 0.54 1 d PD
C2B C 0.136(3) 0.1429(19) 0.806(6) 0.0213(3) Uani 0.46 1 d PD
C3 C 0.5248(19) 0.3279(19) 0.831(3) 0.0328(5) Uani 1 1 d D
C4 C 0.5249(18) 0.3273(19) 0.673(3) 0.0379(5) Uani 1 1 d D
C5 C 0.3082(19) 0.4809(18) 0.671(3) 0.0360(4) Uani 1 1 d D
C6 C 0.3081(19) 0.4803(18) 0.830(3) 0.0318(4) Uani 1 1 d D
O1A O 0.450(2) 0.440(2) 0.585(4) 0.015(8) Uiso 0.51 1 d P
O1B O 0.451(2) 0.440(2) 0.914(4) 0.014(8) Uiso 0.49 1 d P
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'
As As 0.0499 2.0058 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'
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_3
Se4 As1 Se3 108.76(14) .
Se4 As1 Se2 111.39(16) .
Se3 As1 Se2 111.28(15) .
Se4 As1 Se1 111.38(16) .
Se3 As1 Se1 111.30(15) .
Se2 As1 Se1 102.67(14) .
As1 Se1 Ce1 118.28(12) .
As1 Se2 Ce1 118.28(12) 1_556
N6A Ce1 N5B 53.7(15) .
N6A Ce1 N3B 106.5(16) .
N5B Ce1 N3B 131.9(14) .
N6A Ce1 N4A 131.7(13) .
N5B Ce1 N4A 106.8(15) .
N3B Ce1 N4A 49.8(19) .
N6A Ce1 N6B 31.7(14) .
N5B Ce1 N6B 63.8(11) .
N3B Ce1 N6B 125(2) .
N4A Ce1 N6B 163.4(13) .
N6A Ce1 N5A 63.8(10) .
N5B Ce1 N5A 31.5(15) .
N3B Ce1 N5A 163.4(13) .
N4A Ce1 N5A 125.4(17) .
N6B Ce1 N5A 53.9(15) .
N6A Ce1 N4B 100.1(17) .
N5B Ce1 N4B 76.7(12) .
N3B Ce1 N4B 63.5(13) .
N4A Ce1 N4B 34.2(15) .
N6B Ce1 N4B 130.2(14) .
N5A Ce1 N4B 103.7(14) .
N6A Ce1 N3A 76.2(11) .
N5B Ce1 N3A 100.4(17) .
N3B Ce1 N3A 34.2(15) .
N4A Ce1 N3A 63.9(12) .
N6B Ce1 N3A 103.1(15) .
N5A Ce1 N3A 130.2(13) .
N4B Ce1 N3A 54.2(17) .
N6A Ce1 N1 149.5(13) .
N5B Ce1 N1 149.5(14) .
N3B Ce1 N1 71.0(12) .
N4A Ce1 N1 71.0(11) .
N6B Ce1 N1 124.3(9) .
N5A Ce1 N1 124.5(9) .
N4B Ce1 N1 105.2(12) .
N3A Ce1 N1 105.2(11) .
N6A Ce1 O1B 39.1(11) .
N5B Ce1 O1B 74.5(15) .
N3B Ce1 O1B 69.2(15) .
N4A Ce1 O1B 96.7(11) .
N6B Ce1 O1B 68.0(15) .
N5A Ce1 O1B 97.7(10) .
N4B Ce1 O1B 73.2(16) .
N3A Ce1 O1B 37.1(10) .
N1 Ce1 O1B 135.8(9) .
N6A Ce1 O1A 74.5(14) .
N5B Ce1 O1A 39.1(11) .
N3B Ce1 O1A 97.1(12) .
N4A Ce1 O1A 69.4(14) .
N6B Ce1 O1A 97.8(10) .
N5A Ce1 O1A 67.8(13) .
N4B Ce1 O1A 37.6(11) .
N3A Ce1 O1A 74.0(14) .
N1 Ce1 O1A 135.7(9) .
O1B Ce1 O1A 68.5(11) .
N6A Ce1 N2 100.6(10) .
N5B Ce1 N2 100.4(12) .
N3B Ce1 N2 127.5(10) .
N4A Ce1 N2 127.5(9) .
N6B Ce1 N2 68.9(12) .
N5A Ce1 N2 68.9(11) .
N4B Ce1 N2 151.6(15) .
N3A Ce1 N2 151.0(13) .
N1 Ce1 N2 63.2(6) .
O1B Ce1 N2 133.9(9) .
O1A Ce1 N2 133.6(9) .
C1 N1 Ce1 117.7(15) .
C2B N2 C2A 43(3) .
C2B N2 Ce1 114(2) .
C2A N2 Ce1 113(2) .
C3 N3A Ce1 112(2) .
C3 N3B Ce1 114(4) .
C4 N4A Ce1 114(3) .
C4 N4B Ce1 112(2) .
C5 N5A Ce1 113.6(18) .
C5 N5B Ce1 115(3) .
C6 N6A Ce1 115(3) .
C6 N6B Ce1 113.3(18) .
N1 C1 C2A 114(3) .
N1 C1 C2B 115(3) .
C2A C1 C2B 42(3) .
N2 C2A C1 113(2) .
N2 C2B C1 113(2) .
N3B C3 N3A 65(3) .
N3B C3 C4 104(4) .
N3A C3 C4 109(3) .
N4A C4 N4B 65(3) .
N4A C4 C3 105(3) .
N4B C4 C3 109(3) .
N5A C5 N5B 59(3) .
N5A C5 C6 108(3) .
N5B C5 C6 108(3) .
N6B C6 N6A 59(3) .
N6B C6 C5 109(3) .
N6A C6 C5 108(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
As1 Se4 2.288(4) .
As1 Se3 2.301(4) .
As1 Se2 2.316(4) .
As1 Se1 2.317(4) .
Se1 Ce1 3.179(3) .
Se2 Ce1 3.179(3) 1_556
Ce1 N6A 2.67(5) .
Ce1 N5B 2.67(6) .
Ce1 N3B 2.67(7) .
Ce1 N4A 2.67(6) .
Ce1 N6B 2.705(19) .
Ce1 N5A 2.707(19) .
Ce1 N4B 2.709(19) .
Ce1 N3A 2.711(19) .
Ce1 N1 2.75(2) .
Ce1 O1B 2.77(4) .
Ce1 O1A 2.77(4) .
Ce1 N2 2.77(2) .
N1 C1 1.472(10) .
N2 C2B 1.471(10) .
N2 C2A 1.472(10) .
N3A C3 1.486(10) .
N3B C3 1.476(10) .
N4A C4 1.476(10) .
N4B C4 1.486(10) .
N5A C5 1.479(10) .
N5B C5 1.485(10) .
N6A C6 1.485(10) .
N6B C6 1.479(10) .
C1 C2A 1.498(10) .
C1 C2B 1.498(10) .
C3 C4 1.502(10) .
C5 C6 1.506(10) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
Se4 As1 Se1 Ce1 -61.40(18) .
Se3 As1 Se1 Ce1 60.16(18) .
Se2 As1 Se1 Ce1 179.30(12) .
Se4 As1 Se2 Ce1 61.40(18) 1_556
Se3 As1 Se2 Ce1 -60.15(18) 1_556
Se1 As1 Se2 Ce1 -179.30(12) 1_556
N6A Ce1 N1 C1 63(3) .
N5B Ce1 N1 C1 -63(3) .
N3B Ce1 N1 C1 153(3) .
N4A Ce1 N1 C1 -154(3) .
N6B Ce1 N1 C1 33(3) .
N5A Ce1 N1 C1 -34(3) .
N4B Ce1 N1 C1 -153(2) .
N3A Ce1 N1 C1 151(2) .
O1B Ce1 N1 C1 126(2) .
O1A Ce1 N1 C1 -127(2) .
N2 Ce1 N1 C1 -0.5(19) .
N6A Ce1 N2 C2B -129(3) .
N5B Ce1 N2 C2B 176(3) .
N3B Ce1 N2 C2B -9(3) .
N4A Ce1 N2 C2B 56(3) .
N6B Ce1 N2 C2B -127(3) .
N5A Ce1 N2 C2B 175(3) .
N4B Ce1 N2 C2B 95(3) .
N3A Ce1 N2 C2B -49(3) .
N1 Ce1 N2 C2B 24(2) .
O1B Ce1 N2 C2B -105(3) .
O1A Ce1 N2 C2B 152(3) .
N6A Ce1 N2 C2A -176(2) .
N5B Ce1 N2 C2A 129(3) .
N3B Ce1 N2 C2A -55(3) .
N4A Ce1 N2 C2A 9(3) .
N6B Ce1 N2 C2A -174(3) .
N5A Ce1 N2 C2A 128(3) .
N4B Ce1 N2 C2A 48(3) .
N3A Ce1 N2 C2A -95(3) .
N1 Ce1 N2 C2A -23(2) .
O1B Ce1 N2 C2A -152(2) .
O1A Ce1 N2 C2A 105(2) .
N6A Ce1 N3A C3 -166(4) .
N5B Ce1 N3A C3 -118(3) .
N3B Ce1 N3A C3 42(3) .
N4A Ce1 N3A C3 -14(3) .
N6B Ce1 N3A C3 177(3) .
N5A Ce1 N3A C3 -130(3) .
N4B Ce1 N3A C3 -53(3) .
N1 Ce1 N3A C3 45(3) .
O1B Ce1 N3A C3 -164(5) .
O1A Ce1 N3A C3 -89(3) .
N2 Ce1 N3A C3 107(3) .
N6A Ce1 N3B C3 -72(4) .
N5B Ce1 N3B C3 -16(5) .
N4A Ce1 N3B C3 60(4) .
N6B Ce1 N3B C3 -100(4) .
N5A Ce1 N3B C3 -20(9) .
N4B Ce1 N3B C3 22(4) .
N3A Ce1 N3B C3 -43(3) .
N1 Ce1 N3B C3 140(4) .
O1B Ce1 N3B C3 -59(4) .
O1A Ce1 N3B C3 4(4) .
N2 Ce1 N3B C3 170(3) .
N6A Ce1 N4A C4 17(5) .
N5B Ce1 N4A C4 73(4) .
N3B Ce1 N4A C4 -59(3) .
N6B Ce1 N4A C4 20(8) .
N5A Ce1 N4A C4 101(4) .
N4B Ce1 N4A C4 43(3) .
N3A Ce1 N4A C4 -21(3) .
N1 Ce1 N4A C4 -139(4) .
O1B Ce1 N4A C4 -3(4) .
O1A Ce1 N4A C4 61(3) .
N2 Ce1 N4A C4 -169(3) .
N6A Ce1 N4B C4 118(4) .
N5B Ce1 N4B C4 167(4) .
N3B Ce1 N4B C4 15(3) .
N4A Ce1 N4B C4 -42(3) .
N6B Ce1 N4B C4 130(3) .
N5A Ce1 N4B C4 -176(3) .
N3A Ce1 N4B C4 54(3) .
N1 Ce1 N4B C4 -44(4) .
O1B Ce1 N4B C4 90(4) .
O1A Ce1 N4B C4 166(6) .
N2 Ce1 N4B C4 -106(4) .
N6A Ce1 N5A C5 17(3) .
N5B Ce1 N5A C5 -46(3) .
N3B Ce1 N5A C5 -40(8) .
N4A Ce1 N5A C5 -107(3) .
N6B Ce1 N5A C5 52(3) .
N4B Ce1 N5A C5 -78(3) .
N3A Ce1 N5A C5 -23(4) .
N1 Ce1 N5A C5 163(2) .
O1B Ce1 N5A C5 -3(3) .
O1A Ce1 N5A C5 -66(3) .
N2 Ce1 N5A C5 131(3) .
N6A Ce1 N5B C5 -52(3) .
N3B Ce1 N5B C5 -131(3) .
N4A Ce1 N5B C5 178(3) .
N6B Ce1 N5B C5 -16(3) .
N5A Ce1 N5B C5 47(3) .
N4B Ce1 N5B C5 -165(4) .
N3A Ce1 N5B C5 -116(4) .
N1 Ce1 N5B C5 97(4) .
O1B Ce1 N5B C5 -89(4) .
O1A Ce1 N5B C5 -164(5) .
N2 Ce1 N5B C5 44(4) .
N5B Ce1 N6A C6 52(3) .
N3B Ce1 N6A C6 -178(3) .
N4A Ce1 N6A C6 132(3) .
N6B Ce1 N6A C6 -47(2) .
N5A Ce1 N6A C6 17(3) .
N4B Ce1 N6A C6 117(3) .
N3A Ce1 N6A C6 166(4) .
N1 Ce1 N6A C6 -97(3) .
O1B Ce1 N6A C6 164(5) .
O1A Ce1 N6A C6 89(3) .
N2 Ce1 N6A C6 -43(3) .
N6A Ce1 N6B C6 46(2) .
N5B Ce1 N6B C6 -17(3) .
N3B Ce1 N6B C6 108(3) .
N4A Ce1 N6B C6 42(8) .
N5A Ce1 N6B C6 -52(3) .
N4B Ce1 N6B C6 25(5) .
N3A Ce1 N6B C6 78(4) .
N1 Ce1 N6B C6 -163(3) .
O1B Ce1 N6B C6 66(3) .
O1A Ce1 N6B C6 3(4) .
N2 Ce1 N6B C6 -131(4) .
Ce1 N1 C1 C2A 24(3) .
Ce1 N1 C1 C2B -22(4) .
C2B N2 C2A C1 -54(3) .
Ce1 N2 C2A C1 46(4) .
N1 C1 C2A N2 -47(5) .
C2B C1 C2A N2 54(3) .
C2A N2 C2B C1 54(3) .
Ce1 N2 C2B C1 -45(5) .
N1 C1 C2B N2 45(5) .
C2A C1 C2B N2 -54(3) .
Ce1 N3B C3 N3A 51(3) .
Ce1 N3B C3 C4 -54(4) .
Ce1 N3A C3 N3B -49(4) .
Ce1 N3A C3 C4 48(4) .
Ce1 N4A C4 N4B -51(3) .
Ce1 N4A C4 C3 53(4) .
Ce1 N4B C4 N4A 49(3) .
Ce1 N4B C4 C3 -50(4) .
N3B C3 C4 N4A 0(4) .
N3A C3 C4 N4A -67(4) .
N3B C3 C4 N4B 68(4) .
N3A C3 C4 N4B 1(4) .
Ce1 N5A C5 N5B 52(3) .
Ce1 N5A C5 C6 -48(3) .
Ce1 N5B C5 N5A -54(3) .
Ce1 N5B C5 C6 47(4) .
Ce1 N6B C6 N6A -52(3) .
Ce1 N6B C6 C5 48(4) .
Ce1 N6A C6 N6B 54(3) .
Ce1 N6A C6 C5 -48(4) .
N5A C5 C6 N6B 0(4) .
N5B C5 C6 N6B -62(4) .
N5A C5 C6 N6A 63(4) .
N5B C5 C6 N6A 0(4) .
