#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/4/4300532.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_4300532
_journal_name_full  'Inorganic Chemistry'
_journal_year      2006
loop_
_publ_author_name
'K. Muller-Buschbaum, Catharina C. Quitmann'
_publ_section_title
;
Homoleptic Rare Earth Dipyridylamides [Ln2(N(NC5H4)2)6],
Ln = Ce, Nd, Sm, Ho,
;
_chemical_name_common  'Samarium-tris-(dipyridylamide)'
_chemical_formula_moiety  '[Sm(N(C5H4N)2)3)]2'
_chemical_formula_sum    'C60 H48 N18 Sm2'
_chemical_formula_weight  1321.88
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
_cell_length_a  10.7031(13)
_cell_length_b  15.2735(15)
_cell_length_c  16.3572(18)
_cell_angle_alpha  90.00
_cell_angle_beta  101.232(9)
_cell_angle_gamma  90.00
_cell_volume  2622.8(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  170(2)
_exptl_crystal_density_diffrn  1.674
_diffrn_ambient_temperature  170(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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.582469(19) 0.900699(13) 0.073079(13) 0.02146(8) Uani 1 1 d . . .
N1 N 0.6107(3) 0.9144(2) 0.2237(2) 0.0242(7) Uani 1 1 d . . .
C1 C 0.4858(4) 0.9219(3) 0.2308(3) 0.0256(9) Uani 1 1 d . . .
H1 H 0.236(5) 0.954(4) 0.089(4) 0.038(15) Uiso 1 1 d . . .
N2 N 0.4096(4) 0.9343(2) 0.1540(2) 0.0259(8) Uani 1 1 d . . .
C2 C 0.2827(5) 0.9394(3) 0.1473(3) 0.0310(9) Uani 1 1 d . . .
H2 H 0.135(6) 0.935(4) 0.209(4) 0.044(16) Uiso 1 1 d . . .
N3 N 0.6990(4) 0.9247(3) 0.3692(2) 0.0345(9) Uani 1 1 d . . .
C3 C 0.2222(5) 0.9315(4) 0.2139(3) 0.0360(11) Uani 1 1 d . . .
H3 H 0.259(6) 0.912(4) 0.340(4) 0.056(19) Uiso 1 1 d . . .
N4 N 0.6901(3) 0.7605(2) 0.0977(2) 0.0260(8) Uani 1 1 d . . .
C4 C 0.2994(5) 0.9189(4) 0.2928(3) 0.0387(12) Uani 1 1 d . . .
H4 H 0.479(7) 0.910(4) 0.353(5) 0.06(2) Uiso 1 1 d . . .
N5 N 0.4823(4) 0.7561(3) 0.1023(2) 0.0290(8) Uani 1 1 d . . .
C5 C 0.4289(5) 0.9144(3) 0.3021(3) 0.0344(10) Uani 1 1 d . . .
H5 H 0.834(6) 0.858(4) 0.218(4) 0.041(16) Uiso 1 1 d . . .
N6 N 0.8925(4) 0.7888(3) 0.0785(2) 0.0290(8) Uani 1 1 d . . .
C6 C 0.7112(4) 0.9045(3) 0.2918(3) 0.0266(8) Uani 1 1 d . . .
H6 H 1.011(5) 0.846(3) 0.327(3) 0.026(13) Uiso 1 1 d . . .
N7 N 0.4266(3) 0.9274(3) -0.0667(2) 0.0260(7) Uani 1 1 d . . .
C7 C 0.8282(5) 0.8747(3) 0.2738(3) 0.0312(10) Uani 1 1 d . . .
H7 H 0.990(6) 0.882(4) 0.461(4) 0.050(17) Uiso 1 1 d . . .
N8 N 0.2325(4) 0.9930(3) -0.0765(2) 0.0273(8) Uani 1 1 d . . .
C8 C 0.9326(5) 0.8660(3) 0.3384(3) 0.0359(11) Uani 1 1 d . . .
H8 H 0.789(6) 0.933(4) 0.486(4) 0.043(16) Uiso 1 1 d . . .
N9 N 0.6176(3) 0.8629(3) -0.0712(2) 0.0268(8) Uani 1 1 d . . .
C9 C 0.9189(5) 0.8860(4) 0.4189(3) 0.0431(13) Uani 1 1 d . . .
H9 H 0.305(5) 0.755(4) 0.108(3) 0.033(14) Uiso 1 1 d . . .
C10 C 0.8026(5) 0.9153(4) 0.4311(3) 0.0405(12) Uani 1 1 d . . .
H10 H 0.297(6) 0.616(4) 0.167(4) 0.038(15) Uiso 1 1 d . . .
C11 C 0.5936(4) 0.7101(3) 0.1167(3) 0.0261(9) Uani 1 1 d . . .
H11 H 0.488(6) 0.530(5) 0.195(4) 0.054(19) Uiso 1 1 d . . .
C12 C 0.3776(5) 0.7200(3) 0.1213(3) 0.0347(10) Uani 1 1 d . . .
H12 H 0.678(6) 0.598(4) 0.167(3) 0.035(14) Uiso 1 1 d . . .
C13 C 0.3741(5) 0.6372(4) 0.1537(3) 0.0391(11) Uani 1 1 d . . .
H13 H 0.752(6) 0.601(4) 0.052(4) 0.044(16) Uiso 1 1 d . . .
C14 C 0.4874(5) 0.5908(3) 0.1699(3) 0.0383(11) Uani 1 1 d . . .
H14 H 0.942(6) 0.555(4) 0.012(4) 0.052(17) Uiso 1 1 d . . .
C15 C 0.5982(5) 0.6256(3) 0.1524(3) 0.0334(10) Uani 1 1 d . . .
H15 H 1.101(5) 0.670(4) 0.006(3) 0.034(14) Uiso 1 1 d . . .
C16 C 0.8005(4) 0.7277(3) 0.0782(3) 0.0271(9) Uani 1 1 d . . .
H16 H 1.064(6) 0.808(5) 0.055(4) 0.052(18) Uiso 1 1 d . . .
C17 C 0.8174(5) 0.6413(3) 0.0527(3) 0.0359(11) Uani 1 1 d . . .
H17 H 0.058(5) 1.046(4) -0.082(3) 0.037(15) Uiso 1 1 d . . .
C18 C 0.9303(6) 0.6195(4) 0.0267(4) 0.0432(13) Uani 1 1 d . . .
H18 H -0.050(6) 0.918(4) -0.122(3) 0.035(14) Uiso 1 1 d . . .
C19 C 1.0246(5) 0.6823(4) 0.0272(3) 0.0421(12) Uani 1 1 d . . .
H19 H 0.047(5) 0.784(4) -0.141(3) 0.038(14) Uiso 1 1 d . . .
C20 C 1.0002(5) 0.7650(4) 0.0536(3) 0.0349(11) Uani 1 1 d . . .
H20 H 0.281(6) 0.791(4) -0.121(4) 0.043(16) Uiso 1 1 d . . .
C21 C 0.2940(4) 0.9180(3) -0.0864(3) 0.0231(8) Uani 1 1 d . . .
H21 H 0.383(8) 0.879(5) -0.228(5) 0.07(2) Uiso 1 1 d . . .
C22 C 0.1032(4) 0.9916(3) -0.0891(3) 0.0312(10) Uani 1 1 d . . .
H22 H 0.539(5) 0.817(4) -0.299(4) 0.042(15) Uiso 1 1 d . . .
C23 C 0.0337(5) 0.9171(3) -0.1129(3) 0.0348(11) Uani 1 1 d . . .
H23 H 0.739(5) 0.780(4) -0.220(3) 0.039(15) Uiso 1 1 d . . .
C24 C 0.0980(5) 0.8404(3) -0.1248(3) 0.0351(11) Uani 1 1 d . . .
H24 H 0.784(5) 0.812(3) -0.079(3) 0.029(13) Uiso 1 1 d . . .
C25 C 0.2287(4) 0.8396(3) -0.1115(3) 0.0300(10) Uani 1 1 d . . .
C26 C 0.5010(4) 0.8826(3) -0.1142(2) 0.0228(8) Uani 1 1 d . . .
C27 C 0.4652(5) 0.8647(3) -0.2003(3) 0.0299(9) Uani 1 1 d . . .
C28 C 0.5534(5) 0.8278(3) -0.2401(3) 0.0345(10) Uani 1 1 d . . .
C29 C 0.6752(5) 0.8066(3) -0.1951(3) 0.0347(10) Uani 1 1 d . . .
C30 C 0.7025(4) 0.8244(3) -0.1115(3) 0.0296(10) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sm1 0.02280(11) 0.02173(11) 0.01933(11) 0.00088(9) 0.00287(7) 0.00300(9)
N1 0.0255(17) 0.0235(19) 0.0227(17) 0.0010(14) 0.0022(14) 0.0007(14)
C1 0.030(2) 0.022(2) 0.026(2) 0.0010(16) 0.0071(17) 0.0016(16)
N2 0.0304(19) 0.0225(18) 0.0238(18) 0.0018(14) 0.0024(15) 0.0011(15)
C2 0.030(2) 0.029(2) 0.035(2) 0.0030(19) 0.0067(19) 0.0043(18)
N3 0.041(2) 0.038(2) 0.0226(18) 0.0004(16) 0.0010(16) -0.0022(18)
C3 0.030(2) 0.043(3) 0.038(3) 0.004(2) 0.011(2) 0.005(2)
N4 0.0234(18) 0.0257(19) 0.0288(19) 0.0007(15) 0.0051(15) 0.0064(14)
C4 0.038(3) 0.047(3) 0.035(3) 0.003(2) 0.018(2) 0.002(2)
N5 0.0265(19) 0.028(2) 0.031(2) 0.0000(15) 0.0032(15) 0.0004(15)
C5 0.039(3) 0.041(3) 0.025(2) 0.004(2) 0.0097(19) 0.001(2)
N6 0.0275(18) 0.032(2) 0.0274(18) 0.0025(16) 0.0046(15) 0.0061(16)
C6 0.032(2) 0.020(2) 0.025(2) 0.0023(17) -0.0003(17) -0.0010(17)
N7 0.0253(18) 0.0276(18) 0.0252(18) -0.0008(15) 0.0055(14) 0.0025(14)
C7 0.031(2) 0.031(2) 0.029(2) 0.0007(18) -0.0001(19) -0.0005(18)
N8 0.0281(19) 0.0267(19) 0.0259(18) 0.0009(15) 0.0023(15) 0.0037(15)
C8 0.028(2) 0.030(2) 0.046(3) 0.005(2) -0.002(2) -0.0005(19)
N9 0.0245(18) 0.0278(19) 0.0279(19) 0.0032(15) 0.0043(15) 0.0007(15)
C9 0.042(3) 0.048(3) 0.032(3) 0.011(2) -0.012(2) -0.009(2)
C10 0.048(3) 0.045(3) 0.025(2) 0.002(2) -0.001(2) -0.011(2)
C11 0.034(2) 0.020(2) 0.023(2) -0.0013(16) 0.0017(17) 0.0017(17)
C12 0.032(2) 0.027(2) 0.046(3) -0.005(2) 0.010(2) -0.0013(19)
C13 0.043(3) 0.036(3) 0.042(3) -0.007(2) 0.019(2) -0.007(2)
C14 0.055(3) 0.029(3) 0.033(2) 0.001(2) 0.013(2) 0.002(2)
C15 0.041(3) 0.030(2) 0.027(2) 0.0005(18) 0.003(2) 0.007(2)
C16 0.030(2) 0.028(2) 0.023(2) 0.0025(17) 0.0025(17) 0.0080(17)
C17 0.040(3) 0.030(3) 0.039(3) -0.003(2) 0.011(2) 0.006(2)
C18 0.051(3) 0.041(3) 0.040(3) 0.000(2) 0.015(2) 0.015(2)
C19 0.038(3) 0.054(3) 0.037(3) 0.002(2) 0.013(2) 0.014(2)
C20 0.031(2) 0.047(3) 0.027(2) 0.005(2) 0.0053(19) 0.005(2)
C21 0.026(2) 0.023(2) 0.0193(18) 0.0024(15) 0.0014(15) -0.0009(16)
C22 0.027(2) 0.034(3) 0.034(2) 0.004(2) 0.0080(18) 0.0001(19)
C23 0.022(2) 0.039(3) 0.042(3) 0.006(2) 0.0047(19) -0.0030(19)
C24 0.033(2) 0.035(3) 0.036(3) 0.003(2) 0.005(2) -0.006(2)
C25 0.029(2) 0.028(2) 0.034(2) -0.0012(19) 0.0075(19) 0.0003(18)
C26 0.027(2) 0.023(2) 0.0182(18) -0.0002(15) 0.0035(15) 0.0004(16)
C27 0.033(2) 0.032(2) 0.023(2) -0.0020(18) 0.0011(18) -0.0022(19)
C28 0.041(3) 0.037(3) 0.025(2) -0.0076(19) 0.006(2) -0.004(2)
C29 0.037(3) 0.037(3) 0.032(2) -0.002(2) 0.011(2) 0.004(2)
C30 0.024(2) 0.038(3) 0.028(2) 0.0030(19) 0.0085(18) 0.0039(18)
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
Sm1 N4 2.428(4) . ?
Sm1 N1 2.432(4) . ?
Sm1 N9 2.528(4) . ?
Sm1 N2 2.529(4) . ?
Sm1 N5 2.540(4) . ?
Sm1 N8 2.553(4) 3_675 ?
Sm1 N7 2.587(4) . ?
Sm1 N7 2.628(4) 3_675 ?
Sm1 C1 2.978(4) . ?
Sm1 C11 2.994(4) . ?
Sm1 C26 3.030(4) . ?
Sm1 C21 3.057(4) 3_675 ?
N1 C1 1.369(6) . ?
N1 C6 1.398(5) . ?
C1 N2 1.370(6) . ?
C1 C5 1.421(6) . ?
N2 C2 1.344(6) . ?
C2 C3 1.377(7) . ?
N3 C6 1.334(6) . ?
N3 C10 1.356(6) . ?
C3 C4 1.404(7) . ?
N4 C11 1.371(6) . ?
N4 C16 1.377(6) . ?
C4 C5 1.367(7) . ?
N5 C12 1.339(6) . ?
N5 C11 1.363(6) . ?
N6 C20 1.344(6) . ?
N6 C16 1.357(6) . ?
C6 C7 1.415(7) . ?
N7 C26 1.396(6) . ?
N7 C21 1.400(6) . ?
N7 Sm1 2.628(4) 3_675 ?
C7 C8 1.386(7) . ?
N8 C21 1.347(6) . ?
N8 C22 1.359(6) . ?
N8 Sm1 2.553(4) 3_675 ?
C8 C9 1.387(8) . ?
N9 C26 1.342(5) . ?
N9 C30 1.356(6) . ?
C9 C10 1.374(9) . ?
C11 C15 1.413(7) . ?
C12 C13 1.375(8) . ?
C13 C14 1.385(8) . ?
C14 C15 1.380(8) . ?
C16 C17 1.406(7) . ?
C17 C18 1.398(8) . ?
C18 C19 1.391(9) . ?
C19 C20 1.377(8) . ?
C21 C25 1.407(6) . ?
C21 Sm1 3.057(4) 3_675 ?
C22 C23 1.373(7) . ?
C23 C24 1.392(7) . ?
C24 C25 1.374(7) . ?
C26 C27 1.412(6) . ?
C27 C28 1.368(7) . ?
C28 C29 1.405(7) . ?
C29 C30 1.369(7) . ?