#------------------------------------------------------------------------------
#$Date: 2008-01-27 08:32:27 +0100 (Sun, 27 Jan 2008) $
#$Revision: 23 $
#$URL: svn://www.crystallography.net/cod/cif/8/8101544.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_8101544
_journal_name_full  'Zeitschrift fur Kristallographie - NCS'
_journal_year      1999
_publ_section_title
;
Crystal structure of bis-(N,N-dimethylbiguanide)nickel(II) salicylate.
;
loop_
_publ_author_name
'Lemoine, Pascale'
'Tomas, Alain'
'Viossat, Bernard'
'Prang‚, Thierry'
_chemical_formula_sum  'C22 H32 N10 Ni O6'
_chemical_formula_weight  591.28
_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  7.176 (2)
_cell_length_b  8.175 (9)
_cell_length_c  22.424 (10)
_cell_angle_alpha  90.00
_cell_angle_beta  95.10  (3)
_cell_angle_gamma  90.00
_cell_volume  1310 (2)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_meas  1.47 (2)
_exptl_crystal_density_diffrn  1.499
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.0530
_refine_ls_wR_factor_obs  0.1382
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ni1 Ni 0.0000 0.5000 0.0000 0.0299(2) Uani 1 d S .
N1 N 0.0864(5) 0.4268(5) 0.07614(14) 0.0370(7) Uani 1 d D .
H1 H 0.1919(52) 0.3783(24) 0.0784(2) 0.065(4) Uiso 1 calc RD .
N4 N -0.2114(5) 0.5917(4) 0.03024(14) 0.0363(7) Uani 1 d D .
H4 H -0.2877(36) 0.6421(24) 0.0035(13) 0.065(4) Uiso 1 calc RD .
C1 C 0.0102(5) 0.4386(5) 0.1261(2) 0.0340(8) Uani 1 d . .
N2 N 0.0883(5) 0.3770(5) 0.1778(2) 0.0460(9) Uani 1 d D .
H21 H 0.1934(35) 0.3272(17) 0.1787(2) 0.065(4) Uiso 1 calc RD .
H22 H 0.0331(18) 0.3875(6) 0.2098(11) 0.065(4) Uiso 1 calc RD .
N3 N -0.1562(5) 0.5187(4) 0.13026(14) 0.0346(7) Uani 1 d D .
H3 H -0.1974(20) 0.5229(5) 0.1654(17) 0.065(4) Uiso 1 calc RD .
C2 C -0.2641(5) 0.5930(5) 0.0843(2) 0.0324(8) Uani 1 d . .
N5 N -0.4203(5) 0.6661(5) 0.09966(14) 0.0387(8) Uani 1 d . .
C51 C -0.4912(6) 0.6441(7) 0.1578(2) 0.0487(11) Uani 1 d D .
H51A H -0.6015(27) 0.7056(15) 0.1596(2) 0.065(4) Uiso 1 calc RD .
H51B H -0.4008(22) 0.6798(10) 0.1880(7) 0.065(4) Uiso 1 calc RD .
H51C H -0.5173(9) 0.5326(27) 0.1636(2) 0.065(4) Uiso 1 calc RD .
C52 C -0.5410(6) 0.7553(7) 0.0554(2) 0.0483(11) Uani 1 d D .
H52A H -0.6397(25) 0.7970(12) 0.0730(4) 0.065(4) Uiso 1 calc RD .
H52B H -0.5830(12) 0.6865(17) 0.0255(8) 0.065(4) Uiso 1 calc RD .
H52C H -0.4755(17) 0.8381(21) 0.0402(4) 0.065(4) Uiso 1 calc RD .
C11 C 0.6910(5) 0.0954(5) 0.1357(2) 0.0349(8) Uani 1 d . .
O12 O 0.4515(5) 0.2527(5) 0.0826(2) 0.0630(11) Uani 1 d . .
O11 O 0.4222(4) 0.1920(5) 0.17751(14) 0.0542(9) Uani 1 d . .
C12 C 0.7539(5) 0.0182(5) 0.1897(2) 0.0342(8) Uani 1 d . .
O13 O 0.6506(5) 0.0239(4) 0.23725(13) 0.0453(7) Uani 1 d D .
H130 H 0.5449(57) 0.1025(57) 0.2200(24) 0.065(4) Uiso 1 d D .
C13 C 0.9233(7) -0.0654(6) 0.1946(2) 0.0478(10) Uani 1 d D .
H13 H 0.9634(19) -0.1141(23) 0.2288(16) 0.065(4) Uiso 1 calc RD .
C14 C 1.0287(7) -0.0725(7) 0.1465(2) 0.0582(13) Uani 1 d D .
H14 H 1.1422(50) -0.1297(26) 0.1499(3) 0.065(4) Uiso 1 calc RD .
C15 C 0.9698(7) 0.0035(7) 0.0931(2) 0.0576(13) Uani 1 d D .
H15 H 1.0409(34) -0.0007(8) 0.0617(15) 0.065(4) Uiso 1 calc RD .
C16 C 0.8013(6) 0.0858(6) 0.0882(2) 0.0456(10) Uani 1 d D .
H16 H 0.7616(19) 0.1352(23) 0.0528(16) 0.065(4) Uiso 1 calc RD .
C17 C 0.5098(6) 0.1869(6) 0.1304(2) 0.0402(9) Uani 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
Ni1 0.0294(4) 0.0365(4) 0.0246(3) -0.0010(3) 0.0071(2) 0.0047(3)
N1 0.031(2) 0.051(2) 0.030(2) 0.0017(14) 0.0064(12) 0.0142(14)
N4 0.035(2) 0.046(2) 0.029(2) 0.0009(13) 0.0092(12) 0.0103(14)
C1 0.033(2) 0.038(2) 0.031(2) 0.000(2) 0.0070(14) 0.003(2)
N2 0.041(2) 0.069(3) 0.029(2) 0.005(2) 0.0090(13) 0.018(2)
N3 0.031(2) 0.047(2) 0.0262(14) -0.0024(13) 0.0082(11) 0.0068(13)
C2 0.031(2) 0.035(2) 0.032(2) -0.0050(14) 0.0075(14) 0.0032(14)
N5 0.034(2) 0.052(2) 0.031(2) 0.0012(14) 0.0071(12) 0.0134(15)
C51 0.042(2) 0.068(3) 0.038(2) 0.002(2) 0.017(2) 0.013(2)
C52 0.038(2) 0.064(3) 0.043(2) -0.002(2) 0.005(2) 0.019(2)
C11 0.033(2) 0.038(2) 0.034(2) 0.001(2) 0.0024(14) 0.0004(15)
O12 0.053(2) 0.092(3) 0.044(2) 0.015(2) 0.0057(15) 0.032(2)
O11 0.039(2) 0.082(2) 0.044(2) 0.001(2) 0.0094(13) 0.021(2)
C12 0.034(2) 0.037(2) 0.031(2) 0.0011(15) 0.0047(14) 0.0009(15)
O13 0.045(2) 0.061(2) 0.0314(14) 0.0079(13) 0.0110(12) 0.0078(14)
C13 0.048(2) 0.049(2) 0.046(2) 0.008(2) 0.003(2) 0.012(2)
C14 0.043(2) 0.067(3) 0.066(3) 0.003(3) 0.014(2) 0.023(2)
C15 0.047(2) 0.081(4) 0.048(3) 0.004(2) 0.022(2) 0.015(2)
C16 0.044(2) 0.059(3) 0.035(2) 0.006(2) 0.010(2) 0.009(2)
C17 0.037(2) 0.050(2) 0.033(2) -0.001(2) 0.0026(15) 0.005(2)
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
Ni1 N1 1.863(3) . yes
Ni1 N1 1.863(3) 3_565 no
Ni1 N4 1.872(3) . yes
Ni1 N4 1.873(3) 3_565 no
N1 C1 1.294(5) . yes
N4 C2 1.302(5) . yes
C1 N2 1.339(5) . yes
C1 N3 1.372(5) . yes
N3 C2 1.374(5) . yes
C2 N5 1.342(5) . yes
N5 C51 1.453(5) . yes
N5 C52 1.453(5) . yes
C11 C16 1.384(6) . yes
C11 C12 1.404(5) . yes
C11 C17 1.495(6) . yes
O12 C17 1.237(5) . yes
O11 C17 1.278(5) . yes
C12 O13 1.352(5) . yes
C12 C13 1.391(6) . yes
C13 C14 1.373(7) . yes
C14 C15 1.381(8) . yes
C15 C16 1.380(7) . yes