##############################################################################
### ###
### Electronic paper (Acta Crystallographica Section E) ###
### ###
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# #
# 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 #
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data_I
_audit_creation_method SHELXL97
_chemical_name_systematic
;
Aqua(dicyanamido){\m-6,6'-dimethoxy-2,2'-[ethane-1,2-
diylbis(nitrilomethylidyne)]diphenolato}nickel(II)sodium
;
_chemical_name_common ?
_chemical_formula_moiety 'C20 H20 N5 Na Ni O5'
_chemical_formula_sum 'C20 H20 N5 Na Ni O5'
_chemical_formula_iupac '[Na Ni (C18 H18 N2 O4) (C2 N3) (H2 O)]'
_chemical_formula_weight 492.11
_chemical_melting_point ?
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_space_group_name_Hall '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a 7.4654(14)
_cell_length_b 22.745(4)
_cell_length_c 13.177(3)
_cell_angle_alpha 90.00
_cell_angle_beta 101.282(4)
_cell_angle_gamma 90.00
_cell_volume 2194.2(8)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 3120
_cell_measurement_theta_min 2.513
_cell_measurement_theta_max 24.568
_cell_measurement_temperature 293(2)
_exptl_crystal_description block
_exptl_crystal_colour orange
_exptl_crystal_size_max 0.14
_exptl_crystal_size_mid 0.13
_exptl_crystal_size_min 0.11
_exptl_crystal_density_diffrn 1.490
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 1016
_exptl_absorpt_coefficient_mu 0.946
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_correction_T_min 0.8790
_exptl_absorpt_correction_T_max 0.9031
_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 SMART CCD area-detector'
_diffrn_measurement_method '\f and \w'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number 10817
_diffrn_reflns_av_R_equivalents 0.0321
_diffrn_reflns_av_sigmaI/netI 0.0388
_diffrn_reflns_theta_min 1.79
_diffrn_reflns_theta_max 25.01
_diffrn_reflns_theta_full 25.01
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min -8
_diffrn_reflns_limit_h_max 8
_diffrn_reflns_limit_k_min -26
_diffrn_reflns_limit_k_max 27
_diffrn_reflns_limit_l_min -15
_diffrn_reflns_limit_l_max 14
_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 3864
_reflns_number_gt 2815
_reflns_threshold_expression I>2\s(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_R_factor_all 0.0619
_refine_ls_R_factor_gt 0.0394
_refine_ls_wR_factor_gt 0.0872
_refine_ls_wR_factor_ref 0.0989
_refine_ls_goodness_of_fit_ref 1.018
_refine_ls_restrained_S_all 1.064
_refine_ls_number_reflns 3864
_refine_ls_number_parameters 291
_refine_ls_number_restraints 54
_refine_ls_hydrogen_treatment constr
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0455P)^2^+0.4335P] 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 0.001
_refine_ls_shift/su_mean 0.000
_refine_diff_density_max 0.326
_refine_diff_density_min -0.352
_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'
'Na' 'Na' 0.0362 0.0249
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Ni' 'Ni' 0.3393 1.1124
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection 'APEX2 (Bruker, 2004)'
_computing_cell_refinement 'SAINT-Plus (Bruker, 2001)'
_computing_data_reduction 'SAINT-Plus (Bruker, 2001)'
_computing_structure_solution 'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)'
_computing_publication_material 'SHELXTL (Sheldrick, 2008)'
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
Ni Ni1 0.24893(5) 0.506776(16) 0.06029(3) 0.04684(15) Uani d . 1 . .
Na Na1 0.36614(16) 0.38280(5) 0.20328(9) 0.0527(3) Uani d . 1 . .
O O1 0.2723(3) 0.48215(8) 0.19509(16) 0.0545(5) Uani d . 1 . .
O O2 0.3315(3) 0.43203(8) 0.03988(15) 0.0497(5) Uani d . 1 . .
O O3 0.3154(4) 0.42650(10) 0.36882(17) 0.0732(7) Uani d . 1 . .
O O4 0.4284(3) 0.32315(9) 0.04958(19) 0.0655(6) Uani d . 1 . .
O O5 0.1624(3) 0.30933(10) 0.21624(17) 0.0731(7) Uani d . 1 . .
H H5A 0.1005 0.3032 0.2601 0.088 Uiso d R 1 . .
H H5B 0.1305 0.2871 0.1665 0.088 Uiso d R 1 . .
N N1 0.1665(3) 0.58076(11) 0.0844(2) 0.0584(7) Uani d . 1 . .
N N2 0.2232(3) 0.52892(13) -0.0760(2) 0.0589(7) Uani d . 1 . .
N N3 0.9189(4) 0.28821(17) 0.3648(3) 0.0917(9) Uani d U 1 . .
N N4 1.0360(5) 0.26666(15) 0.5450(3) 0.0888(10) Uani d U 1 . .
N N5 0.6431(5) 0.34246(17) 0.2954(3) 0.0934(9) Uani d U 1 . .
C C1 0.3049(4) 0.43665(18) -0.1445(3) 0.0652(10) Uani d . 1 . .
C C2 0.3415(4) 0.40716(15) -0.0485(2) 0.0511(8) Uani d . 1 . .
C C3 0.3908(4) 0.34689(15) -0.0474(3) 0.0601(9) Uani d . 1 . .
C C4 0.4007(6) 0.3183(2) -0.1377(4) 0.0885(13) Uani d . 1 . .
H H4 0.4321 0.2787 -0.1361 0.106 Uiso calc R 1 . .
C C5 0.3642(7) 0.3480(3) -0.2315(4) 0.1134(17) Uani d . 1 . .
H H5 0.3708 0.3281 -0.2923 0.136 Uiso calc R 1 . .
C C6 0.3189(6) 0.4060(3) -0.2353(3) 0.0998(15) Uani d . 1 . .
H H6 0.2969 0.4256 -0.2985 0.120 Uiso calc R 1 . .
C C7 0.2509(5) 0.49684(19) -0.1515(3) 0.0694(11) Uani d . 1 . .
H H7 0.2342 0.5144 -0.2164 0.083 Uiso calc R 1 . .
C C8 0.4977(6) 0.26446(15) 0.0610(3) 0.0903(13) Uani d . 1 . .
H H8A 0.4044 0.2375 0.0292 0.135 Uiso calc R 1 . .
H H8B 0.5337 0.2553 0.1332 0.135 Uiso calc R 1 . .
H H8C 0.6014 0.2611 0.0283 0.135 Uiso calc R 1 . .
C C9 0.1804(5) 0.57147(14) 0.2674(3) 0.0631(9) Uani d . 1 . .
C C10 0.2389(4) 0.51231(13) 0.2744(3) 0.0524(8) Uani d . 1 . .
C C11 0.2599(5) 0.48361(15) 0.3708(3) 0.0615(9) Uani d . 1 . .
C C12 0.2255(6) 0.5127(2) 0.4565(3) 0.0842(12) Uani d . 1 . .
H H12 0.2398 0.4933 0.5196 0.101 Uiso calc R 1 . .
C C13 0.1694(7) 0.5711(2) 0.4492(4) 0.0982(14) Uani d . 1 . .
H H13 0.1469 0.5905 0.5076 0.118 Uiso calc R 1 . .
C C14 0.1473(6) 0.59969(18) 0.3580(4) 0.0854(12) Uani d . 1 . .
H H14 0.1095 0.6387 0.3543 0.102 Uiso calc R 1 . .
C C15 0.3392(6) 0.39343(19) 0.4619(3) 0.0919(13) Uani d . 1 . .
H H15A 0.4253 0.4130 0.5147 0.138 Uiso calc R 1 . .
H H15B 0.3841 0.3550 0.4502 0.138 Uiso calc R 1 . .
H H15C 0.2241 0.3900 0.4836 0.138 Uiso calc R 1 . .
C C17 0.1111(6) 0.61685(18) -0.0096(4) 0.0889(13) Uani d . 1 . .
H H16A -0.0209 0.6203 -0.0257 0.107 Uiso calc R 1 . .
H H16B 0.1619 0.6560 0.0028 0.107 Uiso calc R 1 . .
C C18 0.1737(7) 0.59090(18) -0.0957(4) 0.0952(14) Uani d . 1 . .
H H17A 0.2791 0.6124 -0.1086 0.114 Uiso calc R 1 . .
H H17B 0.0782 0.5938 -0.1571 0.114 Uiso calc R 1 . .
C C19 0.9741(5) 0.27798(17) 0.4624(3) 0.0681(9) Uani d U 1 . .
C C20 0.7695(6) 0.31745(18) 0.3323(3) 0.0762(9) Uani d U 1 . .
C C16 0.1480(5) 0.60153(15) 0.1717(3) 0.0691(10) Uani d . 1 . .
H H20 0.1091 0.6404 0.1724 0.083 Uiso calc R 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
Ni1 0.0435(2) 0.0440(2) 0.0519(3) -0.00269(17) 0.00649(17) 0.00924(18)
Na1 0.0576(7) 0.0475(7) 0.0521(7) 0.0048(6) 0.0090(6) 0.0046(5)
O1 0.0737(15) 0.0407(11) 0.0502(13) 0.0055(10) 0.0146(11) -0.0009(10)
O2 0.0576(13) 0.0493(12) 0.0426(12) 0.0010(10) 0.0109(10) 0.0014(9)
O3 0.115(2) 0.0601(15) 0.0482(14) 0.0084(14) 0.0235(13) 0.0051(11)
O4 0.0800(16) 0.0474(13) 0.0746(17) -0.0003(11) 0.0284(13) -0.0082(12)
O5 0.0885(17) 0.0713(15) 0.0650(16) -0.0195(13) 0.0290(13) -0.0105(12)
N1 0.0475(16) 0.0432(15) 0.081(2) -0.0028(12) 0.0046(14) 0.0120(15)
N2 0.0461(16) 0.0653(18) 0.0625(19) -0.0061(13) 0.0036(14) 0.0215(15)
N3 0.0765(19) 0.131(2) 0.0687(18) 0.0310(17) 0.0164(15) 0.0124(18)
N4 0.099(2) 0.085(2) 0.076(2) 0.0171(19) 0.0042(18) 0.0172(18)
N5 0.0782(19) 0.125(2) 0.0725(19) 0.0268(18) 0.0037(16) 0.0108(17)
C1 0.046(2) 0.100(3) 0.049(2) -0.0013(19) 0.0089(15) -0.001(2)
C2 0.0405(17) 0.070(2) 0.0432(19) -0.0088(16) 0.0099(14) -0.0071(16)
C3 0.056(2) 0.067(2) 0.060(2) -0.0097(17) 0.0196(17) -0.0206(19)
C4 0.088(3) 0.097(3) 0.083(3) -0.003(2) 0.023(2) -0.034(3)
C5 0.119(4) 0.159(5) 0.066(3) 0.015(4) 0.027(3) -0.038(3)
C6 0.097(3) 0.160(5) 0.044(2) 0.008(3) 0.018(2) -0.009(3)
C7 0.051(2) 0.108(3) 0.048(2) -0.007(2) 0.0077(16) 0.021(2)
C8 0.111(3) 0.045(2) 0.124(4) 0.000(2) 0.045(3) -0.009(2)
C9 0.057(2) 0.052(2) 0.079(3) 0.0015(16) 0.0093(18) -0.0180(19)
C10 0.0513(19) 0.0493(18) 0.057(2) -0.0025(15) 0.0122(15) -0.0081(16)
C11 0.066(2) 0.065(2) 0.056(2) -0.0009(18) 0.0165(17) -0.0114(18)
C12 0.097(3) 0.100(3) 0.057(3) 0.000(3) 0.019(2) -0.018(2)
C13 0.111(4) 0.099(4) 0.088(4) 0.006(3) 0.027(3) -0.043(3)
C14 0.083(3) 0.071(3) 0.102(3) 0.015(2) 0.016(2) -0.033(3)
C15 0.124(4) 0.096(3) 0.058(2) 0.001(3) 0.025(2) 0.022(2)
C17 0.079(3) 0.075(3) 0.113(4) 0.017(2) 0.018(3) 0.047(3)
C18 0.108(3) 0.080(3) 0.094(3) 0.005(3) 0.011(3) 0.041(3)
C19 0.0625(19) 0.080(2) 0.0614(18) 0.0125(16) 0.0121(16) 0.0107(18)
C20 0.068(2) 0.105(2) 0.0550(18) 0.0168(19) 0.0113(16) 0.0098(18)
C16 0.061(2) 0.0391(18) 0.102(3) 0.0030(16) 0.004(2) -0.006(2)
_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
Ni1 O1 . 1.838(2) ?
Ni1 N2 . 1.839(3) ?
Ni1 N1 . 1.840(3) ?
Ni1 O2 . 1.8457(19) ?
Na1 O5 . 2.288(2) ?
Na1 O1 . 2.362(2) ?
Na1 N5 . 2.368(4) ?
Na1 O2 . 2.395(2) ?
Na1 O3 . 2.492(3) ?
Na1 O4 . 2.555(2) ?
O1 C10 . 1.314(4) ?
O2 C2 . 1.310(3) ?
O3 C11 . 1.365(4) ?
O3 C15 . 1.420(4) ?
O4 C3 . 1.365(4) ?
O4 C8 . 1.429(4) ?
O5 H5A . 0.8200 ?
O5 H5B . 0.8246 ?
N1 C16 . 1.276(4) ?
N1 C17 . 1.476(4) ?
N2 C7 . 1.282(4) ?
N2 C18 . 1.468(5) ?
N3 C19 . 1.292(5) ?
N3 C20 . 1.297(5) ?
N4 C19 . 1.127(4) ?
N5 C20 . 1.127(4) ?
C1 C6 . 1.405(5) ?
C1 C2 . 1.411(5) ?
C1 C7 . 1.425(5) ?
C2 C3 . 1.419(5) ?
C3 C4 . 1.371(5) ?
C4 C5 . 1.387(6) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.361(7) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
C8 H8A . 0.9600 ?
C8 H8B . 0.9600 ?
C8 H8C . 0.9600 ?
C9 C10 . 1.412(4) ?
C9 C16 . 1.413(5) ?
C9 C14 . 1.419(5) ?
C10 C11 . 1.410(5) ?
C11 C12 . 1.375(5) ?
C12 C13 . 1.389(6) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.349(6) ?
C13 H13 . 0.9300 ?
C14 H14 . 0.9300 ?
C15 H15A . 0.9600 ?
C15 H15B . 0.9600 ?
C15 H15C . 0.9600 ?
C17 C18 . 1.436(6) ?
C17 H16A . 0.9700 ?
C17 H16B . 0.9700 ?
C18 H17A . 0.9700 ?
C18 H17B . 0.9700 ?
C16 H20 . 0.9300 ?
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
O1 Ni1 N2 . . 178.09(11) ?
O1 Ni1 N1 . . 94.79(11) ?
N2 Ni1 N1 . . 86.76(14) ?
O1 Ni1 O2 . . 83.62(9) ?
N2 Ni1 O2 . . 94.82(11) ?
N1 Ni1 O2 . . 178.41(11) ?
O5 Na1 O1 . . 120.42(9) ?
O5 Na1 N5 . . 101.85(12) ?
O1 Na1 N5 . . 127.99(12) ?
O5 Na1 O2 . . 116.86(9) ?
O1 Na1 O2 . . 62.15(7) ?
N5 Na1 O2 . . 124.88(11) ?
O5 Na1 O3 . . 90.51(9) ?
O1 Na1 O3 . . 64.15(8) ?
N5 Na1 O3 . . 88.43(11) ?
O2 Na1 O3 . . 126.30(8) ?
O5 Na1 O4 . . 84.15(8) ?
O1 Na1 O4 . . 124.77(9) ?
N5 Na1 O4 . . 85.68(11) ?
O2 Na1 O4 . . 62.63(7) ?
O3 Na1 O4 . . 171.07(9) ?
C10 O1 Ni1 . . 127.8(2) ?
C10 O1 Na1 . . 124.3(2) ?
Ni1 O1 Na1 . . 107.87(9) ?
C2 O2 Ni1 . . 127.3(2) ?
C2 O2 Na1 . . 125.61(19) ?
Ni1 O2 Na1 . . 106.26(9) ?
C11 O3 C15 . . 118.3(3) ?
C11 O3 Na1 . . 119.68(19) ?
C15 O3 Na1 . . 122.0(2) ?
C3 O4 C8 . . 118.2(3) ?
C3 O4 Na1 . . 119.73(19) ?
C8 O4 Na1 . . 122.1(2) ?
Na1 O5 H5A . . 130.6 ?
Na1 O5 H5B . . 118.8 ?
H5A O5 H5B . . 110.0 ?
C16 N1 C17 . . 119.2(3) ?
C16 N1 Ni1 . . 126.4(2) ?
C17 N1 Ni1 . . 114.3(3) ?
C7 N2 C18 . . 118.9(3) ?
C7 N2 Ni1 . . 126.8(3) ?
C18 N2 Ni1 . . 114.2(3) ?
C19 N3 C20 . . 120.5(3) ?
C20 N5 Na1 . . 171.8(4) ?
C6 C1 C2 . . 119.6(4) ?
C6 C1 C7 . . 119.2(4) ?
C2 C1 C7 . . 121.1(3) ?
O2 C2 C1 . . 123.9(3) ?
O2 C2 C3 . . 117.9(3) ?
C1 C2 C3 . . 118.2(3) ?
O4 C3 C4 . . 126.1(4) ?
O4 C3 C2 . . 113.4(3) ?
C4 C3 C2 . . 120.4(4) ?
C3 C4 C5 . . 120.5(4) ?
C3 C4 H4 . . 119.7 ?
C5 C4 H4 . . 119.7 ?
C6 C5 C4 . . 120.6(4) ?
C6 C5 H5 . . 119.7 ?
C4 C5 H5 . . 119.7 ?
C5 C6 C1 . . 120.5(4) ?
C5 C6 H6 . . 119.7 ?
C1 C6 H6 . . 119.7 ?
N2 C7 C1 . . 125.7(3) ?
N2 C7 H7 . . 117.1 ?
C1 C7 H7 . . 117.1 ?
O4 C8 H8A . . 109.5 ?
O4 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
O4 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C10 C9 C16 . . 121.1(3) ?
C10 C9 C14 . . 118.6(4) ?
C16 C9 C14 . . 120.2(4) ?
O1 C10 C11 . . 118.0(3) ?
O1 C10 C9 . . 123.4(3) ?
C11 C10 C9 . . 118.6(3) ?
O3 C11 C12 . . 125.5(4) ?
O3 C11 C10 . . 113.8(3) ?
C12 C11 C10 . . 120.7(4) ?
C11 C12 C13 . . 120.4(4) ?
C11 C12 H12 . . 119.8 ?
C13 C12 H12 . . 119.8 ?
C14 C13 C12 . . 120.3(4) ?
C14 C13 H13 . . 119.8 ?
C12 C13 H13 . . 119.8 ?
C13 C14 C9 . . 121.3(4) ?
C13 C14 H14 . . 119.3 ?
C9 C14 H14 . . 119.3 ?
O3 C15 H15A . . 109.5 ?
O3 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
O3 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C18 C17 N1 . . 110.7(3) ?
C18 C17 H16A . . 109.5 ?
N1 C17 H16A . . 109.5 ?
C18 C17 H16B . . 109.5 ?
N1 C17 H16B . . 109.5 ?
H16A C17 H16B . . 108.1 ?
C17 C18 N2 . . 111.4(3) ?
C17 C18 H17A . . 109.4 ?
N2 C18 H17A . . 109.4 ?
C17 C18 H17B . . 109.4 ?
N2 C18 H17B . . 109.4 ?
H17A C18 H17B . . 108.0 ?
N4 C19 N3 . . 173.6(4) ?
N5 C20 N3 . . 173.8(4) ?
N1 C16 C9 . . 126.5(3) ?
N1 C16 H20 . . 116.7 ?
C9 C16 H20 . . 116.7 ?
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
O5 H5A N3 1_455 0.82 2.14 2.960(4) 175.2
O5 H5B N4 4_465 0.82 2.03 2.852(4) 176.5
data_global
_journal_date_recd_electronic 2009-04-12
_journal_date_accepted 2009-04-17
_journal_name_full 'Acta Crystallographica, Section E'
_journal_year 2009
_journal_volume 65
_journal_issue 5
_journal_page_first m557
_journal_page_last m557
_journal_paper_category QM
_journal_coeditor_code HG2500
_publ_contact_author_name 'Yong-Miao Shen'
_publ_contact_author_address
;
Department of Chemistry
Shaoxing University
Shaoxing 312000
People's Republic of China
;
_publ_contact_author_email chemreagent@yahoo.cn
_publ_contact_author_fax '+86-575-88345682'
_publ_contact_author_phone '+86-575-88345682'
_publ_section_title
;\
Aqua(dicyanamido){\m-6,6'-dimethoxy-2,2'-[ethane-1,2-\
diylbis(nitrilomethylidyne)]diphenolato}nickel(II)sodium
;
loop_
_publ_author_name
_publ_author_address
'Wang, Wei'
;
Yancheng Institute of Technology
School of Chemical and Biological Engineering
Yancheng 224003
People's Republic of China
;
'Shen, Yong-Miao'
;
Department of Chemistry
Shaoxing University
Shaoxing 312000
People's Republic of China
;