#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/15/8101544.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
loop_
_publ_author_name
'Lemoine, P.'
'Tomas, A.'
'Viossat, B.'
'Prangé, T.'
_publ_section_title
;
Crystal structure of bis(N,N-dimethylbiguanide)nickel(II) salicylate, 
C₂₂H₃₂N₁₀NiO₆
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              369
_journal_page_last               370
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C22 H32 N10 Ni O6'
_chemical_formula_weight         591.28
_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                 95.10(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.176(2)
_cell_length_b                   8.175(9)
_cell_length_c                   22.424(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1310(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      1.47(2)
_refine_ls_R_factor_obs          0.0530
_refine_ls_wR_factor_obs         0.1382
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8101544
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_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_
_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
