##############################################################################
### ###
### Electronic paper (Acta Crystallographica Section E) ###
### ###
##############################################################################
# #
# This CIF contains the data in a paper accepted for publication in Acta #
# Crystallographica Section E. It conforms to the requirements of Notes #
# for Authors for Section E, and has been peer reviewed under the auspices #
# of the IUCr Commission on Journals. #
# #
# Full details of the Crystallographic Information File format #
# are given in the paper "The Crystallographic Information File (CIF): #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H. #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. #
# #
# The current version of the core CIF dictionary is obtainable from #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4. #
# #
# Software is freely available for graphical display of the structure(s) in #
# this CIF. For information consult the CIF home page http://www.iucr.org/ #
# cif/home.html #
# #
# This file may be used for bona fide research purposes within the #
# scientific community so long as proper attribution is given to the journal #
# article from which it was obtained. #
# #
##############################################################################
data_I
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
{6,6'-Dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato-
1\k^4^O^1^,O^1'^,O^6^,O^6'^:
2\k^4^O^1^,N,N',O^1'^}(ethanol-1\kO)-
\m-nitrato-1:2\k^2^O:O'-dinitrato-1\k^4^O,O'-
samarium(III)zinc(II)
;
_chemical_name_common ?
_chemical_formula_moiety 'C20 H24 N5 O14 Sm Zn'
_chemical_formula_sum 'C20 H24 N5 O14 Sm Zn'
_chemical_formula_iupac '[Sm Zn (C18 H18 N2 O4) (N O3)3 (C2 H6 O)]'
_chemical_formula_weight 774.16
_chemical_melting_point ?
_symmetry_cell_setting 'monoclinic'
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_space_group_name_Hall '-P 2yn'
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 9.975(3)
_cell_length_b 13.780(4)
_cell_length_c 19.889(6)
_cell_angle_alpha 90.00
_cell_angle_beta 91.745(4)
_cell_angle_gamma 90.00
_cell_volume 2732.4(13)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 5725
_cell_measurement_theta_min 2.52
_cell_measurement_theta_max 28.20
_cell_measurement_temperature 293(2)
_exptl_crystal_description block
_exptl_crystal_colour yellow
_exptl_crystal_size_max 0.26
_exptl_crystal_size_mid 0.23
_exptl_crystal_size_min 0.19
_exptl_crystal_density_diffrn 1.882
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 1532
_exptl_absorpt_coefficient_mu 3.083
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details '(SADABS; Bruker, 2004)'
_exptl_absorpt_correction_T_min 0.5012
_exptl_absorpt_correction_T_max 0.5920
_exptl_special_details
;
;
_diffrn_ambient_temperature 293(2)
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'Bruker APEXII area-detector'
_diffrn_measurement_method '\f and \w'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number 16112
_diffrn_reflns_av_R_equivalents 0.0209
_diffrn_reflns_av_sigmaI/netI 0.0204
_diffrn_reflns_theta_min 1.80
_diffrn_reflns_theta_max 25.00
_diffrn_reflns_theta_full 25.00
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_k_max 16
_diffrn_reflns_limit_l_min -23
_diffrn_reflns_limit_l_max 23
_diffrn_standards_number ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F^2^, conventional
R-factors R are based on F, with F set to zero for
negative F^2^. The threshold expression of F^2^ >
\s(F^2^) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F^2^ are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total 4741
_reflns_number_gt 4175
_reflns_threshold_expression I>2\s(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_R_factor_all 0.0306
_refine_ls_R_factor_gt 0.0267
_refine_ls_wR_factor_gt 0.0778
_refine_ls_wR_factor_ref 0.0794
_refine_ls_goodness_of_fit_ref 1.078
_refine_ls_restrained_S_all 1.079
_refine_ls_number_reflns 4741
_refine_ls_number_parameters 377
_refine_ls_number_restraints 3
_refine_ls_hydrogen_treatment mixed
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.045P)^2^+4.1668P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_diff_density_max 0.671
_refine_diff_density_min -0.696
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
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'
'Zn' 'Zn' 0.2839 1.4301
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Sm' 'Sm' -0.1638 3.4418
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection 'APEX2 (Bruker, 2004)'
_computing_cell_refinement 'SAINT (Bruker, 2004)'
_computing_data_reduction 'SAINT (Bruker, 2004)'
_computing_structure_solution 'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics 'APEX2 (Bruker, 2004)'
_computing_publication_material
'APEX2 (Bruker, 2004) and publCIF (Westrip, 2009)'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.5387(4) 0.1513(4) 0.1046(2) 0.0435(11) Uani d . 1 . .
H H1A 0.6226 0.1846 0.1108 0.065 Uiso calc R 1 . .
H H1B 0.5050 0.1609 0.0594 0.065 Uiso calc R 1 . .
H H1C 0.5517 0.0832 0.1126 0.065 Uiso calc R 1 . .
C C2 0.4878(4) 0.1904(3) 0.21745(19) 0.0287(8) Uani d . 1 . .
C C3 0.4091(4) 0.2491(3) 0.25846(18) 0.0248(8) Uani d . 1 . .
C C4 0.4475(4) 0.2570(3) 0.32728(19) 0.0309(9) Uani d . 1 . .
C C5 0.5626(4) 0.2059(3) 0.3513(2) 0.0405(11) Uani d . 1 . .
H H5 0.5894 0.2119 0.3963 0.049 Uiso calc R 1 . .
C C6 0.6343(5) 0.1489(4) 0.3106(2) 0.0468(12) Uani d . 1 . .
H H6 0.7083 0.1151 0.3280 0.056 Uiso calc R 1 . .
C C7 0.5978(4) 0.1404(3) 0.2430(2) 0.0416(10) Uani d . 1 . .
H H7 0.6473 0.1011 0.2150 0.050 Uiso calc R 1 . .
C C8 0.3727(4) 0.3097(3) 0.37649(19) 0.0325(9) Uani d . 1 . .
H H8 0.4042 0.3070 0.4209 0.039 Uiso calc R 1 . .
C C9 0.1883(5) 0.4013(3) 0.4187(2) 0.0419(11) Uani d . 1 . .
H H9A 0.1913 0.4716 0.4174 0.050 Uiso calc R 1 . .
H H9B 0.2236 0.3797 0.4621 0.050 Uiso calc R 1 . .
C C10 0.0444(5) 0.3652(4) 0.4069(2) 0.0432(11) Uani d . 1 . .
H H10A 0.0380 0.2976 0.4201 0.052 Uiso calc R 1 . .
H H10B -0.0162 0.4027 0.4340 0.052 Uiso calc R 1 . .
C C11 -0.1155(4) 0.3718(3) 0.3160(2) 0.0376(10) Uani d . 1 . .
H H11 -0.1793 0.3652 0.3488 0.045 Uiso calc R 1 . .
C C12 -0.1630(4) 0.3768(3) 0.2471(2) 0.0337(9) Uani d . 1 . .
C C13 -0.3008(4) 0.3975(3) 0.2340(3) 0.0454(11) Uani d . 1 . .
H H13 -0.3576 0.4041 0.2700 0.054 Uiso calc R 1 . .
C C14 -0.3520(4) 0.4080(3) 0.1702(3) 0.0482(12) Uani d . 1 . .
H H14 -0.4427 0.4212 0.1631 0.058 Uiso calc R 1 . .
C C15 -0.2698(4) 0.3991(3) 0.1159(2) 0.0419(11) Uani d . 1 . .
H H15 -0.3044 0.4081 0.0724 0.050 Uiso calc R 1 . .
C C16 -0.1355(4) 0.3769(3) 0.1268(2) 0.0327(9) Uani d . 1 . .
C C17 -0.0801(4) 0.3635(3) 0.1915(2) 0.0291(8) Uani d . 1 . .
C C18 -0.0918(5) 0.3868(4) 0.0095(2) 0.0523(13) Uani d . 1 . .
H H18A -0.1594 0.3406 -0.0040 0.078 Uiso calc R 1 . .
H H18B -0.0188 0.3835 -0.0207 0.078 Uiso calc R 1 . .
H H18C -0.1295 0.4509 0.0085 0.078 Uiso calc R 1 . .
C C19 0.0334(4) 0.0595(3) 0.1448(3) 0.0453(11) Uani d . 1 . .
H H19A 0.0360 0.0054 0.1761 0.054 Uiso calc R 1 . .
H H19B 0.0421 0.0337 0.0998 0.054 Uiso calc R 1 . .
C C20 -0.0964(5) 0.1103(4) 0.1492(3) 0.0640(15) Uani d . 1 . .
H H20A -0.1040 0.1376 0.1934 0.096 Uiso calc R 1 . .
H H20B -0.1683 0.0651 0.1409 0.096 Uiso calc R 1 . .
H H20C -0.1014 0.1612 0.1163 0.096 Uiso calc R 1 . .
H H14S 0.189(4) 0.093(3) 0.1907(18) 0.045(14) Uiso d D 1 . .
N N1 0.2671(4) 0.3598(3) 0.36409(16) 0.0334(8) Uani d . 1 . .
N N2 0.0069(4) 0.3757(3) 0.33567(17) 0.0365(8) Uani d . 1 . .
N N3 0.2742(4) 0.5201(3) 0.18223(18) 0.0429(8) Uani d U 1 . .
N N4 0.3575(4) 0.3693(3) -0.00107(19) 0.0461(10) Uani d . 1 . .
N N5 0.1636(4) 0.1430(3) -0.00124(17) 0.0380(8) Uani d . 1 . .
O O1 0.3020(3) 0.29131(19) 0.22943(13) 0.0285(6) Uani d . 1 . .
O O2 0.0480(2) 0.3360(2) 0.19722(13) 0.0310(6) Uani d . 1 . .
O O3 0.4443(3) 0.1886(2) 0.15072(13) 0.0340(6) Uani d . 1 . .
O O4 -0.0437(3) 0.3650(2) 0.07643(14) 0.0378(7) Uani d . 1 . .
O O5 0.2537(3) 0.4574(2) 0.13814(15) 0.0460(8) Uani d U 1 . .
O O6 0.2370(3) 0.5111(2) 0.24316(13) 0.0334(6) Uani d U 1 . .
O O7 0.3498(5) 0.6110(3) 0.1638(3) 0.0920(15) Uani d . 1 . .
O O8 0.4194(3) 0.3382(2) 0.05096(16) 0.0441(7) Uani d . 1 . .
O O9 0.2306(3) 0.3687(2) -0.00015(14) 0.0422(7) Uani d . 1 . .
O O10 0.4160(5) 0.3958(4) -0.0499(2) 0.0997(17) Uani d . 1 . .
O O11 0.0688(3) 0.1928(2) 0.02181(14) 0.0383(7) Uani d . 1 . .
O O12 0.2775(3) 0.1549(2) 0.02628(15) 0.0408(7) Uani d . 1 . .
O O13 0.1458(4) 0.0871(3) -0.04800(19) 0.0694(11) Uani d . 1 . .
O O14 0.1442(3) 0.1242(2) 0.16021(15) 0.0361(7) Uani d D 1 . .
Sm Sm1 0.209482(19) 0.287372(15) 0.113944(9) 0.02816(9) Uani d . 1 . .
Zn Zn1 0.17006(4) 0.38157(3) 0.27338(2) 0.02711(12) Uani d . 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 0.035(2) 0.060(3) 0.036(2) 0.016(2) 0.0029(18) -0.011(2)
C2 0.0245(19) 0.034(2) 0.027(2) -0.0018(16) -0.0040(15) 0.0050(16)
C3 0.0228(19) 0.028(2) 0.0233(19) -0.0031(15) -0.0020(14) 0.0067(15)
C4 0.028(2) 0.038(2) 0.027(2) -0.0031(17) -0.0074(16) 0.0051(17)
C5 0.035(2) 0.058(3) 0.028(2) 0.001(2) -0.0093(18) 0.0101(19)
C6 0.036(2) 0.058(3) 0.046(3) 0.012(2) -0.012(2) 0.015(2)
C7 0.036(2) 0.045(3) 0.044(3) 0.0095(19) 0.0013(19) 0.007(2)
C8 0.036(2) 0.041(2) 0.0203(19) -0.0063(18) -0.0052(16) 0.0038(17)
C9 0.056(3) 0.049(3) 0.021(2) 0.003(2) 0.0044(18) -0.0073(19)
C10 0.052(3) 0.053(3) 0.026(2) 0.004(2) 0.0140(19) -0.0007(19)
C11 0.035(2) 0.036(2) 0.043(3) -0.0011(18) 0.0172(19) -0.0053(19)
C12 0.026(2) 0.031(2) 0.045(2) -0.0022(16) 0.0072(17) -0.0053(18)
C13 0.028(2) 0.041(3) 0.068(3) -0.0012(19) 0.015(2) -0.008(2)
C14 0.022(2) 0.049(3) 0.074(4) 0.0056(19) -0.004(2) -0.007(2)
C15 0.029(2) 0.038(3) 0.057(3) 0.0059(18) -0.010(2) -0.005(2)
C16 0.029(2) 0.027(2) 0.042(2) 0.0032(16) -0.0028(17) -0.0083(17)
C17 0.025(2) 0.024(2) 0.038(2) 0.0009(15) 0.0006(16) -0.0061(16)
C18 0.051(3) 0.066(3) 0.039(3) 0.017(2) -0.013(2) -0.001(2)
C19 0.038(3) 0.038(3) 0.060(3) -0.002(2) -0.002(2) 0.006(2)
C20 0.036(3) 0.059(3) 0.097(5) -0.002(2) 0.009(3) -0.003(3)
N1 0.043(2) 0.0359(19) 0.0215(16) -0.0051(16) 0.0014(14) -0.0033(14)
N2 0.040(2) 0.041(2) 0.0291(18) -0.0007(16) 0.0111(15) 0.0003(15)
N3 0.058(2) 0.038(2) 0.0329(14) 0.0040(17) 0.0048(15) -0.0028(12)
N4 0.053(3) 0.048(2) 0.038(2) 0.0035(18) 0.0141(18) 0.0109(18)
N5 0.047(2) 0.038(2) 0.0287(18) -0.0019(17) -0.0023(16) -0.0059(16)
O1 0.0244(14) 0.0385(16) 0.0221(14) 0.0051(11) -0.0042(10) -0.0010(11)
O2 0.0226(13) 0.0421(16) 0.0282(14) 0.0061(12) -0.0005(11) -0.0067(12)
O3 0.0251(14) 0.0489(17) 0.0279(15) 0.0091(12) -0.0016(11) -0.0054(12)
O4 0.0317(15) 0.0516(18) 0.0298(15) 0.0093(13) -0.0054(12) -0.0056(13)
O5 0.071(2) 0.0360(17) 0.0308(15) -0.0057(15) 0.0056(15) -0.0015(11)
O6 0.0410(16) 0.0288(15) 0.0303(12) -0.0026(12) 0.0015(11) -0.0031(11)
O7 0.114(4) 0.069(3) 0.095(4) -0.018(3) 0.033(3) -0.002(2)
O8 0.0332(16) 0.053(2) 0.0460(19) -0.0035(14) -0.0014(13) 0.0090(15)
O9 0.0420(18) 0.054(2) 0.0309(16) 0.0052(14) -0.0023(13) 0.0070(14)
O10 0.085(3) 0.143(5) 0.074(3) 0.015(3) 0.042(3) 0.058(3)
O11 0.0355(16) 0.0480(18) 0.0310(16) 0.0025(13) -0.0073(12) -0.0040(13)
O12 0.0341(17) 0.0488(19) 0.0393(17) 0.0041(13) -0.0037(13) -0.0085(14)
O13 0.082(3) 0.069(3) 0.056(2) -0.001(2) -0.013(2) -0.036(2)
O14 0.0323(16) 0.0368(17) 0.0386(17) -0.0058(12) -0.0078(13) 0.0112(13)
Sm1 0.02985(13) 0.03342(14) 0.02110(13) 0.00080(8) -0.00085(8) -0.00187(8)
Zn1 0.0286(2) 0.0328(3) 0.0200(2) -0.00050(18) 0.00205(17) -0.00135(17)
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O3 . 1.430(5) ?
C1 H1A . 0.9600 ?
C1 H1B . 0.9600 ?
C1 H1C . 0.9600 ?
C2 C7 . 1.379(6) ?
C2 O3 . 1.384(5) ?
C2 C3 . 1.406(6) ?
C3 O1 . 1.333(4) ?
C3 C4 . 1.414(5) ?
C4 C5 . 1.418(6) ?
C4 C8 . 1.444(6) ?
C5 C6 . 1.348(7) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.387(6) ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
C8 N1 . 1.277(5) ?
C8 H8 . 0.9300 ?
C9 N1 . 1.474(5) ?
C9 C10 . 1.530(7) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 N2 . 1.462(5) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 N2 . 1.272(6) ?
C11 C12 . 1.438(6) ?
C11 H11 . 0.9300 ?
C12 C17 . 1.413(6) ?
C12 C13 . 1.420(6) ?
C13 C14 . 1.362(7) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.380(7) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.385(6) ?
C15 H15 . 0.9300 ?
C16 O4 . 1.387(5) ?
C16 C17 . 1.398(6) ?
C17 O2 . 1.334(5) ?
C18 O4 . 1.433(5) ?
C18 H18A . 0.9600 ?
C18 H18B . 0.9600 ?
C18 H18C . 0.9600 ?
C19 O14 . 1.446(5) ?
C19 C20 . 1.477(7) ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C20 H20A . 0.9600 ?
C20 H20B . 0.9600 ?
C20 H20C . 0.9600 ?
N1 Zn1 . 2.043(3) no
N2 Zn1 . 2.077(3) no
N3 O5 . 1.244(5) ?
N3 O6 . 1.284(4) ?
N3 O7 . 1.512(6) ?
N4 O10 . 1.205(5) ?
N4 O8 . 1.264(5) ?
N4 O9 . 1.267(5) ?
N5 O13 . 1.217(5) ?
N5 O12 . 1.257(4) ?
N5 O11 . 1.265(5) ?
O1 Zn1 . 2.028(3) no
O1 Sm1 . 2.450(3) no
O2 Zn1 . 2.014(3) no
O2 Sm1 . 2.439(3) no
O3 Sm1 . 2.787(3) no
O4 Sm1 . 2.822(3) no
O5 Sm1 . 2.429(3) no
O6 Zn1 . 2.004(3) no
O8 Sm1 . 2.570(3) no
O9 Sm1 . 2.545(3) no
O11 Sm1 . 2.621(3) no
O12 Sm1 . 2.627(3) no
O14 Sm1 . 2.523(3) no
O14 H14S . 0.855(19) ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 C1 H1A . . 109.5 ?
O3 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
O3 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
C7 C2 O3 . . 124.6(4) ?
C7 C2 C3 . . 121.7(4) ?
O3 C2 C3 . . 113.7(3) ?
O1 C3 C2 . . 117.0(3) ?
O1 C3 C4 . . 125.1(3) ?
C2 C3 C4 . . 117.8(3) ?
C3 C4 C5 . . 118.7(4) ?
C3 C4 C8 . . 124.4(4) ?
C5 C4 C8 . . 116.8(4) ?
C6 C5 C4 . . 121.8(4) ?
C6 C5 H5 . . 119.1 ?
C4 C5 H5 . . 119.1 ?
C5 C6 C7 . . 120.1(4) ?
C5 C6 H6 . . 119.9 ?
C7 C6 H6 . . 119.9 ?
C2 C7 C6 . . 119.9(4) ?
C2 C7 H7 . . 120.1 ?
C6 C7 H7 . . 120.1 ?
N1 C8 C4 . . 125.5(4) ?
N1 C8 H8 . . 117.3 ?
C4 C8 H8 . . 117.3 ?
N1 C9 C10 . . 106.2(3) ?
N1 C9 H9A . . 110.5 ?
C10 C9 H9A . . 110.5 ?
N1 C9 H9B . . 110.5 ?
C10 C9 H9B . . 110.5 ?
H9A C9 H9B . . 108.7 ?
N2 C10 C9 . . 109.1(3) ?
N2 C10 H10A . . 109.9 ?
C9 C10 H10A . . 109.9 ?
N2 C10 H10B . . 109.9 ?
C9 C10 H10B . . 109.9 ?
H10A C10 H10B . . 108.3 ?
N2 C11 C12 . . 125.3(4) ?
N2 C11 H11 . . 117.4 ?
C12 C11 H11 . . 117.4 ?
C17 C12 C13 . . 118.0(4) ?
C17 C12 C11 . . 123.7(4) ?
C13 C12 C11 . . 118.2(4) ?
C14 C13 C12 . . 121.6(4) ?
C14 C13 H13 . . 119.2 ?
C12 C13 H13 . . 119.2 ?
C13 C14 C15 . . 120.4(4) ?
C13 C14 H14 . . 119.8 ?
C15 C14 H14 . . 119.8 ?
C14 C15 C16 . . 119.5(4) ?
C14 C15 H15 . . 120.3 ?
C16 C15 H15 . . 120.3 ?
C15 C16 O4 . . 124.8(4) ?
C15 C16 C17 . . 121.8(4) ?
O4 C16 C17 . . 113.5(3) ?
O2 C17 C16 . . 117.8(3) ?
O2 C17 C12 . . 123.5(4) ?
C16 C17 C12 . . 118.6(4) ?
O4 C18 H18A . . 109.5 ?
O4 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
O4 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
O14 C19 C20 . . 111.1(4) ?
O14 C19 H19A . . 109.4 ?
C20 C19 H19A . . 109.4 ?
O14 C19 H19B . . 109.4 ?
C20 C19 H19B . . 109.4 ?
H19A C19 H19B . . 108.0 ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C8 N1 C9 . . 121.5(3) ?
C8 N1 Zn1 . . 128.0(3) ?
C9 N1 Zn1 . . 110.2(3) ?
C11 N2 C10 . . 120.6(4) ?
C11 N2 Zn1 . . 125.5(3) ?
C10 N2 Zn1 . . 113.6(3) ?
O5 N3 O6 . . 123.4(4) ?
O5 N3 O7 . . 118.5(4) ?
O6 N3 O7 . . 118.0(3) ?
O10 N4 O8 . . 121.8(4) ?
O10 N4 O9 . . 121.5(4) ?
O8 N4 O9 . . 116.7(3) ?
O13 N5 O12 . . 121.7(4) ?
O13 N5 O11 . . 121.8(4) ?
O12 N5 O11 . . 116.6(3) ?
C3 O1 Zn1 . . 127.1(2) ?
C3 O1 Sm1 . . 132.1(2) ?
Zn1 O1 Sm1 . . 100.77(10) ?
C17 O2 Zn1 . . 122.1(2) ?
C17 O2 Sm1 . . 132.1(2) ?
Zn1 O2 Sm1 . . 101.52(10) ?
C2 O3 C1 . . 115.4(3) ?
C2 O3 Sm1 . . 118.7(2) ?
C1 O3 Sm1 . . 124.9(2) ?
C16 O4 C18 . . 115.8(3) ?
C16 O4 Sm1 . . 117.3(2) ?
C18 O4 Sm1 . . 126.7(3) ?
N3 O5 Sm1 . . 146.6(3) ?
N3 O6 Zn1 . . 118.6(2) ?
N4 O8 Sm1 . . 96.1(2) ?
N4 O9 Sm1 . . 97.2(2) ?
N5 O11 Sm1 . . 97.6(2) ?
N5 O12 Sm1 . . 97.6(2) ?
C19 O14 Sm1 . . 132.6(2) ?
C19 O14 H14S . . 103(3) ?
Sm1 O14 H14S . . 125(3) ?
O5 Sm1 O2 . . 73.74(10) ?
O5 Sm1 O1 . . 74.45(10) ?
O2 Sm1 O1 . . 66.10(9) ?
O5 Sm1 O14 . . 146.58(10) ?
O2 Sm1 O14 . . 79.28(10) ?
O1 Sm1 O14 . . 76.81(9) ?
O5 Sm1 O9 . . 74.48(10) ?
O2 Sm1 O9 . . 123.96(10) ?
O1 Sm1 O9 . . 141.92(10) ?
O14 Sm1 O9 . . 138.33(10) ?
O5 Sm1 O8 . . 71.83(11) ?
O2 Sm1 O8 . . 145.17(10) ?
O1 Sm1 O8 . . 99.31(9) ?
O14 Sm1 O8 . . 130.09(10) ?
O9 Sm1 O8 . . 49.82(10) ?
O5 Sm1 O11 . . 135.09(10) ?
O2 Sm1 O11 . . 105.13(9) ?
O1 Sm1 O11 . . 147.66(9) ?
O14 Sm1 O11 . . 70.91(9) ?
O9 Sm1 O11 . . 69.69(10) ?
O8 Sm1 O11 . . 102.80(10) ?
O5 Sm1 O12 . . 138.80(10) ?
O2 Sm1 O12 . . 146.17(9) ?
O1 Sm1 O12 . . 122.69(9) ?
O14 Sm1 O12 . . 72.40(10) ?
O9 Sm1 O12 . . 71.60(10) ?
O8 Sm1 O12 . . 68.60(10) ?
O11 Sm1 O12 . . 48.25(9) ?
O5 Sm1 O3 . . 105.83(10) ?
O2 Sm1 O3 . . 121.53(8) ?
O1 Sm1 O3 . . 58.34(8) ?
O14 Sm1 O3 . . 72.15(9) ?
O9 Sm1 O3 . . 110.93(9) ?
O8 Sm1 O3 . . 64.54(9) ?
O11 Sm1 O3 . . 111.62(9) ?
O12 Sm1 O3 . . 66.62(8) ?
O5 Sm1 O4 . . 80.93(10) ?
O2 Sm1 O4 . . 58.08(8) ?
O1 Sm1 O4 . . 123.23(8) ?
O14 Sm1 O4 . . 101.26(9) ?
O9 Sm1 O4 . . 72.24(9) ?
O8 Sm1 O4 . . 120.25(9) ?
O11 Sm1 O4 . . 63.13(9) ?
O12 Sm1 O4 . . 109.57(9) ?
O3 Sm1 O4 . . 173.01(9) ?
O6 Zn1 O2 . . 104.55(12) ?
O6 Zn1 O1 . . 100.96(11) ?
O2 Zn1 O1 . . 82.54(10) ?
O6 Zn1 N1 . . 104.02(13) ?
O2 Zn1 N1 . . 151.32(13) ?
O1 Zn1 N1 . . 89.69(12) ?
O6 Zn1 N2 . . 119.22(13) ?
O2 Zn1 N2 . . 88.27(13) ?
O1 Zn1 N2 . . 139.80(13) ?
N1 Zn1 N2 . . 79.99(14) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C1 H1B O12 . 0.96 2.35 2.995(5) 124.5 ?
C18 H18B O9 . 0.96 2.52 3.237(6) 131.8 y
O14 H14S O6 2_545 0.855(19) 1.87(2) 2.718(4) 171(5) y
C8 H8 O11 4_666 0.93 2.55 3.440(5) 159.6 y
data_global
_journal_date_recd_electronic 2009-08-13
_journal_date_accepted 2009-08-23
_journal_name_full 'Acta Crystallographica, Section E'
_journal_year 2009
_journal_volume 65
_journal_issue 10
_journal_page_first m1161
_journal_page_last m1162
_journal_paper_category QM
_journal_coeditor_code AT2862
_publ_contact_author_name 'Qiang Huang'
_publ_contact_author_address
;
College of mechanical and materials Engineering, Jiujiang University
332005 Jiujiang, JiangXi
People's Republic of China
;
_publ_contact_author_email 'qhuang111@163.com'
_publ_contact_author_fax '+86-792-8334039'
_publ_contact_author_phone '+86-792-8313951'
_publ_section_title
;\
{6,6'-Dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato-\
1\k^4^O^1^,O^1'^,O^6^,O^6'^:2\k^4^O^1^,\
N,N',O^1'^}(ethanol-1\kO)-\m-nitrato-1:\
2\k^2^O:O'-dinitrato-1\k^4^O,O'-samarium(III)\
zinc(II)
;
loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
'Huang, Qiang' .
;
College of Mechanical and Materials Engineering, Jiujiang University
332005 Jiujiang, JiangXi
People's Republic of China
;
'Sui, Yu-Hua' .
;
Vacational Education Center of JiLin Oil Feild,
131200 SongYuan, JiLin
People's Republic of China
;
'Zhang, Guo-Xiang' .
;
The Pipeline Tools Subsidiary,
Well Drilling Technology and Service Corporation of Jilin Oil Field,
131200 SongYuan, JiLin
People's Republic of China
;