#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006036.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_2006036
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  53
_journal_year 1997
_journal_page_first 	443
_journal_page_last 	445
_publ_section_title
;
Structural Investigation of Ni^II^ Complexes. XI.
Dichlorobis(4-methylpiperidine)(4-methylpyridine)nickel(II)
;
_chemical_formula_iupac 	'[NiCl~2~(C~6~H~7~N)(C~6~H~13~N)~2~]'
_chemical_formula_moiety 	'C18 H33 Cl2 N3 Ni'
_chemical_formula_sum 	'C18 H33 Cl2 N3 Ni'
_chemical_formula_structural 	'[NiCl~2~(4-Mepip)~2~(4-Mepy)]'
_chemical_formula_weight 	421.08
_symmetry_cell_setting 	monoclinic
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
_cell_length_a 	20.520(4)
_cell_length_b 	10.835(2)
_cell_length_c 	12.333(2)
_cell_angle_alpha 	90.00
_cell_angle_beta 	123.73(3)
_cell_angle_gamma 	90.00
_cell_volume 	2280.5(7)
_cell_formula_units_Z 	4
_exptl_crystal_density_diffrn 	1.226
_exptl_crystal_density_meas 	1.26
_cell_measurement_temperature 	293(2)
_refine_ls_R_factor_obs 	0.0373
_refine_ls_wR_factor_obs 	0.0916
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 Ni 1 0.0000 0.52866(13) 0.2500 0.0407(6)
 Cl 1 0.07326(11) 0.5883(2) 0.1685(2) 0.0607(7)
 N1 1 -0.1015(3) 0.5425(5) 0.0562(4) 0.0432(14)
 H1 1 -0.0870 0.5133 0.0034 0.050
 C1 1 -0.1232(4) 0.6724(7) 0.0191(6) 0.054(2)
 H2 1 -0.0773 0.7183 0.0385 0.050
 H3 1 -0.1412 0.7074 0.0703 0.050
 C2 1 -0.1872(5) 0.6857(7) -0.1251(7) 0.067(2)
 H4 1 -0.2014 0.7722 -0.1442 0.050
 H5 1 -0.1667 0.6596 -0.1758 0.050
 C3 1 -0.2595(5) 0.6120(8) -0.1667(7) 0.069(3)
 H6 1 -0.2835 0.6466 -0.1234 0.050
 C4 1 -0.2364(4) 0.4819(8) -0.1216(7) 0.065(2)
 H7 1 -0.2192 0.4427 -0.1723 0.050
 H8 1 -0.2818 0.4371 -0.1371 0.050
 C5 1 -0.1717(4) 0.4736(8) 0.0213(7) 0.063(2)
 H9 1 -0.1910 0.5045 0.0722 0.050
 H10 1 -0.1577 0.3875 0.0442 0.050
 C6 1 -0.3182(6) 0.6208(9) -0.3116(9) 0.098(3)
 H11 1 -0.3310 0.7059 -0.3360 0.050
 H12 1 -0.3647 0.5763 -0.3352 0.050
 H13 1 -0.2962 0.5860 -0.3560 0.050
 N2 1 0.0000 0.3396(8) 0.2500 0.053(2)
 C7 1 0.0089(7) 0.2753(8) 0.1619(9) 0.100(4)
 H14 1 0.0148 0.3189 0.1028 0.050
 C8 1 0.0091(6) 0.1445(9) 0.1599(8) 0.081(3)
 H15 1 0.0152 0.1035 0.0997 0.050
 C9 1 0.0000 0.0740(12) 0.2500 0.123(7)
 C10 1 0.0000 -0.0611(11) 0.2500 0.144(8)
 H16 0.5 -0.03556 -0.08439 0.27158 ?
 H17 0.5 0.05186 -0.08439 0.31331 ?
 H18 0.5 -0.01629 -0.08439 0.16511 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
 Ni N1 . 2.132(5)
 Ni N2 . 2.048(9)
 Ni N1 2 2.132(5)
 Ni Cl . 2.317(2)
 Ni Cl 2 2.317(2)
 N1 C1 . 1.470(9)
 N1 C5 . 1.458(9)
 C1 C2 . 1.521(9)
 C2 C3 . 1.503(11)
 C3 C4 . 1.492(11)
 C3 C6 . 1.504(11)
 C4 C5 . 1.509(10)
 N2 C7 . 1.385(8)
 N2 C7 2 1.385(8)
 C7 C8 . 1.418(11)
 C8 C9 . 1.444(11)
 C9 C8 2 1.444(11)
 C9 C10 . 1.46(2)
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
 Ni 0.0486(10) 0.000 0.0242(7) 0.0473(10) 0.000 0.0300(7)
 Cl 0.0632(14) -0.0142(11) 0.0367(10) 0.086(2) -0.0084(9) 0.0437(11)
 N1 0.044(3) 0.000(3) 0.021(3) 0.049(4) -0.001(3) 0.035(3)
 C1 0.058(5) 0.007(4) 0.021(4) 0.046(5) 0.005(4) 0.044(4)
 C2 0.073(6) 0.016(5) 0.022(5) 0.048(6) 0.012(4) 0.058(5)
 C3 0.060(6) 0.028(5) 0.019(4) 0.083(8) 0.001(4) 0.047(4)
 C4 0.042(5) 0.001(5) 0.018(4) 0.074(6) -0.004(5) 0.062(5)
 C5 0.056(5) -0.001(5) 0.020(4) 0.059(5) 0.016(4) 0.056(4)
 C6 0.077(7) 0.024(6) 0.009(5) 0.099(8) 0.006(5) 0.069(6)
 N2 0.054(6) 0.000 0.022(4) 0.056(6) 0.000 0.040(5)
 C7 0.223(11) 0.014(6) 0.151(9) 0.040(6) 0.009(5) 0.124(7)
 C8 0.129(8) 0.011(6) 0.061(6) 0.060(6) -0.009(5) 0.066(5)
 C9 0.212(20) 0.000 0.162(17) 0.038(9) 0.000 0.197(18)
 C10 0.203(20) 0.000 0.106(18) 0.030(12) 0.000 0.193(20)
_cod_database_code 2006036