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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/7/02/58/7025883.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_7025883
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 La N6 O Se4'
_chemical_formula_sum            'C6 H26 As La N6 O Se4'
_chemical_formula_weight         728.00
_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                   19.112(2)
_cell_length_b                   19.112(2)
_cell_length_c                   9.4870(10)
_cell_measurement_reflns_used    11577
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.0
_cell_volume                     3001.0(5)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            29458
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    11.055
_exptl_absorpt_correction_T_max  0.2159
_exptl_absorpt_correction_T_min  0.1612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2028
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.229
_refine_diff_density_min         -1.737
_refine_diff_density_rms         0.405
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         3652
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.232
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0793
_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+411.8674P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1778
_refine_ls_wR_factor_ref         0.1787
_reflns_number_gt                3546
_reflns_number_total             3652
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00040j.txt
_cod_data_source_block           complex_1a
_cod_original_cell_volume        3001.1(5)
_cod_original_sg_symbol_Hall     P63/m
_cod_database_code               7025883
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 0.65206(14) 0.67464(14) 0.7502(3) 0.0171(5) Uani 1 1 d .
La1 La 0.66289(8) 0.68548(8) 0.25003(14) 0.0141(4) Uani 1 1 d D
Se1 Se 0.71961(17) 0.75642(15) 0.5592(2) 0.0238(6) Uani 1 1 d .
Se2 Se 0.71966(17) 0.75643(15) 0.9410(2) 0.0239(6) Uani 1 1 d .
Se3 Se 0.51859(16) 0.63875(17) 0.7500(4) 0.0344(8) Uani 1 1 d .
Se4 Se 0.66137(15) 0.55930(15) 0.7499(3) 0.0224(6) Uani 1 1 d .
N1 N 0.7324(14) 0.8508(13) 0.250(3) 0.0341(3) Uani 1 1 d .
N2 N 0.8302(14) 0.7739(12) 0.249(3) 0.0337(3) Uani 1 1 d D
N3A N 0.5607(19) 0.727(3) 0.136(6) 0.0468(5) Uani 0.54 1 d PD
N3B N 0.5178(19) 0.631(3) 0.121(5) 0.0471(5) Uani 0.46 1 d PD
N4A N 0.5182(18) 0.630(3) 0.381(5) 0.0468(5) Uani 0.54 1 d PD
N4B N 0.5615(19) 0.727(3) 0.364(7) 0.0462(5) Uani 0.46 1 d PD
N5A N 0.728(3) 0.6038(19) 0.122(6) 0.0472(4) Uani 0.54 1 d PD
N5B N 0.640(3) 0.553(3) 0.134(7) 0.0422(4) Uani 0.46 1 d PD
N6A N 0.640(3) 0.553(3) 0.373(6) 0.0434(4) Uani 0.54 1 d PD
N6B N 0.729(3) 0.604(2) 0.380(7) 0.0418(4) Uani 0.46 1 d PD
C1 C 0.8201(16) 0.8992(16) 0.248(4) 0.0332(3) Uani 1 1 d D
C2A C 0.867(2) 0.8590(15) 0.292(6) 0.0341(3) Uani 0.58 1 d PD
C2B C 0.861(3) 0.855(2) 0.191(6) 0.0340(3) Uani 0.42 1 d PD
C3 C 0.4750(17) 0.6727(18) 0.172(3) 0.0465(5) Uani 1 1 d D
C4 C 0.4754(17) 0.6727(18) 0.330(3) 0.0472(5) Uani 1 1 d D
C5 C 0.6929(19) 0.5194(17) 0.171(3) 0.0453(4) Uani 1 1 d D
C6 C 0.6929(19) 0.5203(17) 0.329(3) 0.0471(4) Uani 1 1 d D
O1A O 0.549(2) 0.560(2) 0.082(3) 0.031(8) Uani 0.48 1 d P
O1B O 0.549(2) 0.559(2) 0.417(3) 0.032(7) Uani 0.52 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'
La La -0.2871 2.4523 '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'
Se Se -0.0929 2.2259 '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'
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
Se3 As1 Se4 108.78(13) .
Se3 As1 Se2 111.41(15) .
Se4 As1 Se2 111.30(14) .
Se3 As1 Se1 111.31(15) .
Se4 As1 Se1 111.20(14) .
Se2 As1 Se1 102.77(13) .
N5B La1 N6A 51.6(16) .
N5B La1 N4B 132.3(14) .
N6A La1 N4B 108.4(16) .
N5B La1 N3A 109.1(15) .
N6A La1 N3A 132.2(12) .
N4B La1 N3A 47.6(18) .
N5B La1 N3B 78.0(12) .
N6A La1 N3B 100.5(16) .
N4B La1 N3B 62.8(13) .
N3A La1 N3B 34.6(14) .
N5B La1 N4A 100.1(16) .
N6A La1 N4A 77.1(10) .
N4B La1 N4A 34.9(14) .
N3A La1 N4A 63.0(11) .
N3B La1 N4A 53.8(16) .
N5B La1 N5A 31.9(14) .
N6A La1 N5A 63.1(11) .
N4B La1 N5A 164.2(12) .
N3A La1 N5A 127.0(17) .
N3B La1 N5A 104.5(13) .
N4A La1 N5A 130.6(12) .
N5B La1 N6B 62.5(13) .
N6A La1 N6B 31.9(14) .
N4B La1 N6B 126.6(19) .
N3A La1 N6B 164.2(13) .
N3B La1 N6B 130.9(14) .
N4A La1 N6B 104.0(14) .
N5A La1 N6B 53.5(15) .
N5B La1 N1 150.7(15) .
N6A La1 N1 149.7(13) .
N4B La1 N1 70.2(11) .
N3A La1 N1 70.4(10) .
N3B La1 N1 104.9(12) .
N4A La1 N1 104.9(10) .
N5A La1 N1 124.3(9) .
N6B La1 N1 123.9(9) .
N5B La1 N2 99.9(12) .
N6A La1 N2 100.1(10) .
N4B La1 N2 127.5(9) .
N3A La1 N2 127.5(9) .
N3B La1 N2 151.4(14) .
N4A La1 N2 151.5(13) .
N5A La1 N2 68.2(11) .
N6B La1 N2 68.3(12) .
N1 La1 N2 63.4(7) .
N5B La1 O1A 40.4(11) .
N6A La1 O1A 74.9(13) .
N4B La1 O1A 96.8(11) .
N3A La1 O1A 69.9(13) .
N3B La1 O1A 37.5(10) .
N4A La1 O1A 74.0(13) .
N5A La1 O1A 68.5(13) .
N6B La1 O1A 98.6(10) .
N1 La1 O1A 135.3(9) .
N2 La1 O1A 133.3(9) .
N5B La1 O1B 73.7(15) .
N6A La1 O1B 39.6(10) .
N4B La1 O1B 70.3(14) .
N3A La1 O1B 96.8(10) .
N3B La1 O1B 73.7(15) .
N4A La1 O1B 37.5(10) .
N5A La1 O1B 97.9(10) .
N6B La1 O1B 68.4(14) .
N1 La1 O1B 135.5(9) .
N2 La1 O1B 133.6(9) .
O1A La1 O1B 69.2(9) .
As1 Se1 La1 118.45(11) .
As1 Se2 La1 118.41(12) 1_556
C1 N1 La1 118.1(15) .
C2A N2 C2B 38(3) .
C2A N2 La1 116(2) .
C2B N2 La1 112(3) .
C3 N3A La1 115(3) .
C3 N3B La1 112.1(19) .
C4 N4A La1 111.9(18) .
C4 N4B La1 115(3) .
C5 N5A La1 113(3) .
C5 N5B La1 120(3) .
C6 N6A La1 117(3) .
C6 N6B La1 112(3) .
N1 C1 C2A 118(3) .
N1 C1 C2B 114(3) .
C2A C1 C2B 38(3) .
N2 C2A C1 115(2) .
N2 C2B C1 114(2) .
N3A C3 N3B 66(3) .
N3A C3 C4 103(3) .
N3B C3 C4 109(3) .
N4B C4 N4A 66(3) .
N4B C4 C3 103(4) .
N4A C4 C3 109(3) .
N5A C5 N5B 59(3) .
N5A C5 C6 108(3) .
N5B C5 C6 103(3) .
N6B C6 N6A 60(3) .
N6B C6 C5 110(3) .
N6A C6 C5 107(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
As1 Se3 2.286(4) .
As1 Se4 2.299(3) .
As1 Se2 2.318(3) .
As1 Se1 2.318(3) .
La1 N5B 2.59(5) .
La1 N6A 2.62(5) .
La1 N4B 2.66(6) .
La1 N3A 2.67(5) .
La1 N3B 2.715(19) .
La1 N4A 2.717(19) .
La1 N5A 2.72(4) .
La1 N6B 2.73(5) .
La1 N1 2.75(2) .
La1 N2 2.77(2) .
La1 O1A 2.79(4) .
La1 O1B 2.80(3) .
Se2 La1 3.184(3) 1_556
N1 C1 1.46(3) .
N2 C2A 1.471(10) .
N2 C2B 1.472(10) .
N3A C3 1.475(10) .
N3B C3 1.486(10) .
N4A C4 1.487(10) .
N4B C4 1.476(10) .
N5A C5 1.479(10) .
N5B C5 1.484(10) .
N6A C6 1.485(10) .
N6B C6 1.479(10) .
C1 C2A 1.497(10) .
C1 C2B 1.499(10) .
C3 C4 1.499(10) .
C5 C6 1.502(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
Se3 As1 Se1 La1 -61.35(17) .
Se4 As1 Se1 La1 60.12(17) .
Se2 As1 Se1 La1 179.29(12) .
N5B La1 Se1 As1 -51.9(16) .
N6A La1 Se1 As1 -36.5(8) .
N4B La1 Se1 As1 76.8(13) .
N3A La1 Se1 As1 96.1(8) .
N3B La1 Se1 As1 60.4(15) .
N4A La1 Se1 As1 41.9(7) .
N5A La1 Se1 As1 -88.9(8) .
N6B La1 Se1 As1 -67.3(12) .
N1 La1 Se1 As1 152.7(6) .
N2 La1 Se1 As1 -139.8(5) .
O1A La1 Se1 As1 8.0(13) .
O1B La1 Se1 As1 3.6(7) .
Se3 As1 Se2 La1 61.39(18) 1_556
Se4 As1 Se2 La1 -60.22(17) 1_556
Se1 As1 Se2 La1 -179.33(12) 1_556
N5B La1 N1 C1 -59(3) .
N6A La1 N1 C1 63(3) .
N4B La1 N1 C1 156(3) .
N3A La1 N1 C1 -154(3) .
N3B La1 N1 C1 -151(2) .
N4A La1 N1 C1 153(2) .
N5A La1 N1 C1 -32(3) .
N6B La1 N1 C1 34(3) .
N2 La1 N1 C1 1(2) .
O1A La1 N1 C1 -125(2) .
O1B La1 N1 C1 127(2) .
N5B La1 N2 C2A 172(3) .
N6A La1 N2 C2A -135(3) .
N4B La1 N2 C2A -12(3) .
N3A La1 N2 C2A 49(3) .
N3B La1 N2 C2A 89(3) .
N4A La1 N2 C2A -54(3) .
N5A La1 N2 C2A 169(3) .
N6B La1 N2 C2A -133(3) .
N1 La1 N2 C2A 18(3) .
O1A La1 N2 C2A 146(3) .
O1B La1 N2 C2A -111(3) .
N5B La1 N2 C2B 131(3) .
N6A La1 N2 C2B -177(3) .
N4B La1 N2 C2B -54(3) .
N3A La1 N2 C2B 7(3) .
N3B La1 N2 C2B 48(3) .
N4A La1 N2 C2B -95(3) .
N5A La1 N2 C2B 128(3) .
N6B La1 N2 C2B -174(3) .
N1 La1 N2 C2B -24(3) .
O1A La1 N2 C2B 104(3) .
O1B La1 N2 C2B -153(3) .
N5B La1 N3A C3 69(4) .
N6A La1 N3A C3 14(5) .
N4B La1 N3A C3 -62(3) .
N3B La1 N3A C3 42(3) .
N4A La1 N3A C3 -23(3) .
N5A La1 N3A C3 99(3) .
N6B La1 N3A C3 14(8) .
N1 La1 N3A C3 -142(4) .
N2 La1 N3A C3 -171(3) .
O1A La1 N3A C3 59(3) .
O1B La1 N3A C3 -6(3) .
N5B La1 N3B C3 166(4) .
N6A La1 N3B C3 119(3) .
N4B La1 N3B C3 13(3) .
N3A La1 N3B C3 -40(3) .
N4A La1 N3B C3 53(3) .
N5A La1 N3B C3 -176(3) .
N6B La1 N3B C3 130(3) .
N1 La1 N3B C3 -44(4) .
N2 La1 N3B C3 -106(3) .
O1A La1 N3B C3 166(5) .
O1B La1 N3B C3 89(3) .
N5B La1 N4A C4 -120(3) .
N6A La1 N4A C4 -167(3) .
N4B La1 N4A C4 40(3) .
N3A La1 N4A C4 -14(3) .
N3B La1 N4A C4 -53(3) .
N5A La1 N4A C4 -131(3) .
N6B La1 N4A C4 176(3) .
N1 La1 N4A C4 44(3) .
N2 La1 N4A C4 106(3) .
O1A La1 N4A C4 -89(3) .
O1B La1 N4A C4 -166(5) .
N5B La1 N4B C4 -15(5) .
N6A La1 N4B C4 -69(4) .
N3A La1 N4B C4 62(4) .
N3B La1 N4B C4 24(4) .
N4A La1 N4B C4 -41(3) .
N5A La1 N4B C4 -14(9) .
N6B La1 N4B C4 -99(4) .
N1 La1 N4B C4 143(4) .
N2 La1 N4B C4 172(3) .
O1A La1 N4B C4 7(4) .
O1B La1 N4B C4 -58(4) .
N5B La1 N5A C5 -42(3) .
N6A La1 N5A C5 17(3) .
N4B La1 N5A C5 -43(8) .
N3A La1 N5A C5 -107(3) .
N3B La1 N5A C5 -77(3) .
N4A La1 N5A C5 -23(4) .
N6B La1 N5A C5 53(3) .
N1 La1 N5A C5 163(2) .
N2 La1 N5A C5 132(3) .
O1A La1 N5A C5 -66(3) .
O1B La1 N5A C5 -2(3) .
N6A La1 N5B C5 -55(3) .
N4B La1 N5B C5 -134(4) .
N3A La1 N5B C5 176(3) .
N3B La1 N5B C5 -169(4) .
N4A La1 N5B C5 -119(4) .
N5A La1 N5B C5 46(3) .
N6B La1 N5B C5 -19(3) .
N1 La1 N5B C5 92(4) .
N2 La1 N5B C5 40(4) .
O1A La1 N5B C5 -169(5) .
O1B La1 N5B C5 -92(4) .
N5B La1 N6A C6 52(3) .
N4B La1 N6A C6 -178(3) .
N3A La1 N6A C6 133(3) .
N3B La1 N6A C6 118(3) .
N4A La1 N6A C6 167(4) .
N5A La1 N6A C6 17(3) .
N6B La1 N6A C6 -47(3) .
N1 La1 N6A C6 -96(4) .
N2 La1 N6A C6 -42(3) .
O1A La1 N6A C6 90(3) .
O1B La1 N6A C6 166(5) .
N5B La1 N6B C6 -16(3) .
N6A La1 N6B C6 44(2) .
N4B La1 N6B C6 108(3) .
N3A La1 N6B C6 45(8) .
N3B La1 N6B C6 24(5) .
N4A La1 N6B C6 78(4) .
N5A La1 N6B C6 -53(3) .
N1 La1 N6B C6 -163(3) .
N2 La1 N6B C6 -131(4) .
O1A La1 N6B C6 2(4) .
O1B La1 N6B C6 66(3) .
La1 N1 C1 C2A -19(4) .
La1 N1 C1 C2B 22(4) .
C2B N2 C2A C1 58(3) .
La1 N2 C2A C1 -35(5) .
N1 C1 C2A N2 36(5) .
C2B C1 C2A N2 -58(3) .
C2A N2 C2B C1 -58(3) .
La1 N2 C2B C1 47(6) .
N1 C1 C2B N2 -47(6) .
C2A C1 C2B N2 58(3) .
La1 N3A C3 N3B -49(3) .
La1 N3A C3 C4 55(3) .
La1 N3B C3 N3A 47(3) .
La1 N3B C3 C4 -49(4) .
La1 N4B C4 N4A 49(3) .
La1 N4B C4 C3 -56(4) .
La1 N4A C4 N4B -46(3) .
La1 N4A C4 C3 49(3) .
N3A C3 C4 N4B 0(4) .
N3B C3 C4 N4B 68(4) .
N3A C3 C4 N4A -69(4) .
N3B C3 C4 N4A 0(4) .
La1 N5A C5 N5B 46(3) .
La1 N5A C5 C6 -49(3) .
La1 N5B C5 N5A -54(4) .
La1 N5B C5 C6 49(4) .
La1 N6B C6 N6A -49(3) .
La1 N6B C6 C5 49(4) .
La1 N6A C6 N6B 55(4) .
La1 N6A C6 C5 -48(4) .
N5A C5 C6 N6B -1(4) .
N5B C5 C6 N6B -62(4) .
N5A C5 C6 N6A 62(4) .
N5B C5 C6 N6A 1(4) .
