#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:59:28 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179043 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/05/4300532.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
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,
;
_journal_name_full               'Inorganic Chemistry'
_journal_year                    2006
_chemical_formula_moiety         '[Sm(N(C5H4N)2)3)]2'
_chemical_formula_sum            'C60 H48 N18 Sm2'
_chemical_formula_weight         1321.88
_chemical_name_common            Samarium-tris-(dipyridylamide)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.232(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.7031(13)
_cell_length_b                   15.2735(15)
_cell_length_c                   16.3572(18)
_cell_measurement_temperature    170(2)
_cell_volume                     2622.8(5)
_diffrn_ambient_temperature      170(2)
_exptl_crystal_density_diffrn    1.674
_cod_duplicate_entry             4300527
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4300532
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'
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_
_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) . ?
