#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004892.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_2004892
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first     1139
_journal_page_last     1141
_publ_section_title
;
Hexakis(N,N-dimethylformamide)nickel(II) Diperchlorate
;
_chemical_formula_iupac     '[Ni (C3 H7 N O)6](Cl O4)2'
_chemical_formula_moiety     'C18 H42 N6 Ni O6, 2(Cl O4)'
_chemical_formula_sum     'C18 H42 Cl2 N6 Ni O14'
_chemical_formula_weight     696.19
_symmetry_cell_setting    'monoclinic'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
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     14.8190(10)
_cell_length_b     10.7650(10)
_cell_length_c     20.673(2)
_cell_angle_alpha     90.00
_cell_angle_beta     92.28
_cell_angle_gamma     90.00
_cell_volume     3295.3(5)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.403
_cell_measurement_temperature     158(2)
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
Ni1 1  .0  .0  .0  .02512(13)
O11 1  .04507(13)  .0422(2)  .09247(9)  .0315(4)
C11 1  .0581(2)  -.0457(3)  .13121(13)  .0305(6)
H11 1  .0621(2) -0.1270(3)  .11365(13)  .037
N11 1  .0666(2)  -.0341(2)  .19439(11)  .0324(6)
C12 1  .0589(2)  .0859(3)  .22588(15)  .0447(8)
H12A 1  .1138(7)  .1022(10)  .2526(9)  .067
H12B 1  .0065(9)  .0855(7)  .2533(8)  .067
H12C 1  .0513(15)  .1510(4)  .19296(15)  .067
C13 1  .0807(2) -0.1424(3)  .2359(2)  .0495(9)
H13A 1  .0313(9) -0.1487(13)  .2659(8)  .074
H13B 1  .1382(8) -0.1338(11)  .2606(8)  .074
H13C 1  .0822(16) -0.2175(4)  .2092(2)  .074
O21 1  .09164(13)  .1163(2)  -.04194(9)  .0333(5)
C21 1  .1573(2)  .1733(3)  -.01803(13)  .0291(6)
H21 1  .1668(2)  .1716(3)  .02768(13)  .035
N21 1  .2150(2)  .2363(2)  -.05226(11)  .0305(5)
C22 1  .2920(2)  .3007(3)  -.0216(2)  .0446(8)
H22A 1  .2935(9)  .3866(7)  -.0372(8)  .067
H22B 1  .3479(2)  .2583(13)  -.0325(9)  .067
H22C 1  .2863(8)  .3004(18)  .0254(2)  .067
C23 1  .2043(3)  .2424(3) -0.12270(14)  .0473(8)
H23A 1  .2575(7)  .2061(19) -0.14213(15)  .071
H23B 1  .1979(16)  .3293(4) -0.1363(2)  .071
H23C 1  .1503(9)  .1958(18) -0.1370(2)  .071
O31 1  -.09083(13)  .1420(2)  .00085(9)  .0318(5)
C31 1  -.0727(2)  .2471(3)  .02308(14)  .0328(6)
H31 1  -.0137(2)  .2615(3)  .04117(14)  .039
N31 1 -0.1309(2)  .3389(2)  .02278(13)  .0398(6)
C32 1 -0.2218(2)  .3243(3)  -.0053(2)  .0509(9)
H32A 1 -0.2324(6)  .3863(15)  -.0395(8)  .076
H32B 1 -0.2657(2)  .336(2)    .0284(3)  .076
H32C 1 -0.2286(6)  .2408(9)  -.0237(11)  .076
C33 1 -0.1067(3)  .4602(3)  .0495(2)  .0634(11)
H33A 1 -0.1464(13)  .4804(12)  .0847(9)  .095
H33B 1 -0.1134(18)  .5234(5)  .0154(4)  .095
H33C 1  -.0438(7)  .4586(8)  .0661(13)  .095
Ni2 1  .5  .0 1.0  .03266(15)
O41 1  .41499(14)  -.0026(2)  .91995(9)  .0386(5)
C41 1  .3352(2)  -.0365(3)  .91658(13)  .0328(7)
H41 1  .3048(2)  -.0467(3)  .95584(13)  .039
N41 1  .2902(2)  -.0593(2)  .86211(11)  .0345(6)
C42 1  .3361(3)  -.0556(4)  .80101(14)  .0589(10)
H42A 1  .3014(10)  -.004(2)    .7699(4)  .088
H42B 1  .3410(16) -0.1400(5)  .7838(7)  .088
H42C 1  .3966(7)  -.020(2)    .8083(3)  .088
C43 1  .1972(2) -0.1020(3)  .8593(2)  .0471(8)
H43A 1  .1954(3) -0.1903(6)  .8478(11)  .071
H43B 1  .1625(4)  -.0542(15)  .8265(8)  .071
H43C 1  .1710(5)  -.090(2)    .9016(4)  .071
O51 1  .60020(13)  -.0629(2)  .94236(9)  .0364(5)
C51 1  .5822(2) -0.1395(3)  .89842(14)  .0354(7)
H51 1  .5267(2) -0.1834(3)  .89966(14)  .042
N51 1  .6354(2) -0.1633(3)  .85043(11)  .0387(6)
C52 1  .7206(2)  -.0983(4)  .8447(2)  .0516(9)
H52A 1  .7197(7)  -.0522(19)  .8038(6)  .077
H52B 1  .7702(3) -0.1585(4)  .8455(12)  .077
H52C 1  .7293(8)  -.0402(17)  .8810(7)  .077
C53 1  .6094(3) -0.2521(4)  .7998(2)  .0556(10)
H53A 1  .6556(9) -0.3170(14)  .7978(8)  .083
H53B 1  .6038(17) -0.2092(6)  .7581(2)  .083
H53C 1  .5514(9) -0.2899(18)  .8096(7)  .083
O61 1  .53464(14)  .1782(2)  .97846(9)  .0383(5)
C61 1  .5549(2)  .2054(3)  .92221(13)  .0345(7)
H61 1  .5590(2)  .1398(3)  .89175(13)  .041
N61 1  .5710(2)  .3183(2)  .90245(11)  .0311(5)
C62 1  .5936(2)  .3435(3)  .83554(14)  .0443(8)
H62A 1  .6532(7)  .3828(19)  .83492(15)  .066
H62B 1  .5483(9)  .3994(17)  .8156(4)  .066
H62C 1  .5945(15)  .2654(4)  .8112(3)  .066
C63 1  .5627(2)  .4248(3)  .94498(14)  .0399(7)
H63A 1  .5061(7)  .4686(12)  .9341(7)  .060
H63B 1  .6138(8)  .4812(10)  .9394(8)  .060
H63C 1  .5626(15)  .3966(3)  .9900(2)  .060
Cl1 1 -0.14659(5)  .55618(8) -0.15182(4)  .0444(2)
O1 1 -0.1503(2)  .5919(4) -0.21838(13)  .0922(11)
O2 1 -0.2362(2)  .5515(3) -0.1297(2)  .0883(10)
O3 1  -.0988(2)  .6486(3) -0.1171(2)  .0951(11)
O4 1 -0.1032(3)  .4405(3) -0.1415(2)  .0999(12)
Cl2 1  .35796(6)  .56771(8)  .82856(4)  .0503(2)
O5 1  .3970(4)  .5887(4)  .7700(2)  .154(2)
O6 1  .3973(2)  .6480(3)  .87646(14)  .0788(9)
O7 1  .3767(2)  .4421(3)  .8446(2)  .0872(10)
O8 1  .2650(3)  .5763(5)  .8258(3)  .179(3)
_cod_database_code 2004892