#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2011768.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_2011768 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 160 _journal_page_last 161 _publ_section_title ; trans-Bis(2-aminopyridine-N)-bis(O,O'-diisopropyl dithiophosphato-S,S')nickel(II) ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Hao, Qingli' 'Jian, Fangfang' 'Wang, Xin' 'Razak, Ibrahim Abdul' 'Shanmuga Sundara Raj, S.' 'Fun, Hoong-Kun' _chemical_formula_moiety 'C22 H40 N4 Ni O4 P2 S4' _chemical_formula_sum 'C22 H40 N4 Ni O4 P2 S4' _chemical_formula_iupac '[Ni(C6 H14 O2 PS2 )2 (C5 H6 N2 )2 ]' _chemical_formula_weight 673.47 _symmetry_cell_setting Monoclinic 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 6.62960(10) _cell_length_b 16.3605(2) _cell_length_c 14.6386(2) _cell_angle_alpha 90.00 _cell_angle_beta 99.9380(10) _cell_angle_gamma 90.00 _cell_volume 1563.93(4) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.430 _diffrn_ambient_temperature 293(2) loop_ _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 _atom_site_type_symbol Ni1 1.0000 .5000 .0000 .02178(9) Uani d S 1 . . Ni P1 .91563(7) .37889(3) .14719(3) .02491(11) Uani d . 1 . . P S1 1.19032(6) .40239(3) .11659(3) .02979(11) Uani d . 1 . . S S2 .70622(6) .44565(3) .06641(3) .02791(11) Uani d . 1 . . S O1 .9068(2) .38744(7) .25437(9) .0345(3) Uani d . 1 . . O O2 .8653(2) .28386(7) .14268(9) .0338(3) Uani d . 1 . . O N1 1.0261(2) .60077(8) .10370(10) .0263(3) Uani d . 1 . . N N2 1.3746(2) .59021(11) .16186(12) .0438(4) Uani d . 1 . . N H2A 1.3795 .5464 .1299 .053 Uiso calc R 1 . . H H2B 1.4838 .6084 .1962 .053 Uiso calc R 1 . . H C1 1.1957(3) .63046(11) .15812(12) .0309(4) Uani d . 1 . . C C2 1.1896(3) .70225(13) .21090(15) .0454(5) Uani d . 1 . . C H2C 1.3093 .7229 .2458 .055 Uiso calc R 1 . . H C3 1.0081(4) .74135(14) .21067(17) .0534(6) Uani d . 1 . . C H3A 1.0024 .7883 .2459 .064 Uiso calc R 1 . . H C4 .8315(3) .71005(13) .15704(15) .0433(5) Uani d . 1 . . C H4A .7052 .7350 .1565 .052 Uiso calc R 1 . . H C5 .8482(3) .64201(10) .10541(13) .0310(4) Uani d . 1 . . C H5A .7298 .6222 .0686 .037 Uiso calc R 1 . . H C6 .9090(4) .46761(12) .29897(14) .0422(5) Uani d . 1 . . C H6A .8738 .5099 .2515 .051 Uiso calc R 1 . . H C7 .7457(5) .4639(2) .3587(2) .0786(9) Uani d . 1 . . C H7A .6155 .4533 .3205 .118 Uiso calc R 1 . . H H7B .7403 .5152 .3901 .118 Uiso calc R 1 . . H H7C .7772 .4209 .4035 .118 Uiso calc R 1 . . H C8 1.1183(5) .48395(18) .3529(2) .0699(8) Uani d . 1 . . C H8A 1.2154 .4857 .3113 .105 Uiso calc R 1 . . H H8B 1.1552 .4412 .3976 .105 Uiso calc R 1 . . H H8C 1.1184 .5355 .3843 .105 Uiso calc R 1 . . H C9 .8272(4) .24303(11) .05237(14) .0432(5) Uani d . 1 . . C H9A .8422 .2827 .0038 .052 Uiso calc R 1 . . H C10 .6097(4) .21280(18) .0378(2) .0836(10) Uani d . 1 . . C H10A .5185 .2583 .0379 .125 Uiso calc R 1 . . H H10B .5929 .1758 .0868 .125 Uiso calc R 1 . . H H10C .5790 .1849 -.0207 .125 Uiso calc R 1 . . H C11 .9838(4) .17673(15) .0533(2) .0648(7) Uani d . 1 . . C H11A 1.1183 .2004 .0628 .097 Uiso calc R 1 . . H H11B .9596 .1483 -.0049 .097 Uiso calc R 1 . . H H11C .9737 .1391 .1026 .097 Uiso calc R 1 . . H 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 .01822(16) .02211(16) .02495(17) .00007(10) .00359(11) .00248(10) P1 .0262(2) .0222(2) .0264(2) -.00074(15) .00482(17) .00325(15) S1 .0225(2) .0320(2) .0342(2) .00169(16) .00279(17) .00615(17) S2 .0206(2) .0295(2) .0336(2) .00070(15) .00472(16) .00493(16) O1 .0483(8) .0293(6) .0266(7) .0005(5) .0088(6) .0033(5) O2 .0429(8) .0236(6) .0350(7) -.0053(5) .0072(6) .0032(5) N1 .0244(7) .0269(7) .0281(8) -.0041(5) .0057(6) -.0013(5) N2 .0255(8) .0526(10) .0500(11) -.0044(7) -.0026(7) -.0106(8) C1 .0305(9) .0341(9) .0275(9) -.0063(7) .0030(7) .0006(7) C2 .0466(12) .0447(12) .0412(12) -.0102(9) -.0031(9) -.0123(9) C3 .0673(16) .0417(12) .0504(14) -.0003(11) .0081(11) -.0198(10) C4 .0431(11) .0404(11) .0474(12) .0076(9) .0108(9) -.0086(9) C5 .0292(9) .0302(9) .0338(10) .0007(7) .0063(7) -.0015(7) C6 .0638(14) .0300(9) .0324(10) .0041(9) .0067(9) .0002(8) C7 .080(2) .081(2) .081(2) .0141(17) .0339(17) -.0246(17) C8 .080(2) .0699(17) .0564(17) -.0188(15) .0014(14) -.0150(13) C9 .0611(14) .0277(9) .0388(12) -.0070(9) .0030(10) -.0025(8) C10 .0525(16) .0640(18) .122(3) -.0019(13) -.0197(17) -.0339(17) C11 .0645(17) .0536(14) .0784(19) -.0002(12) .0185(14) -.0247(13) 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 N1 . 2.2275(14) yes Ni1 S2 . 2.4865(4) yes Ni1 S1 . 2.5123(4) yes P1 O1 . 1.5863(14) yes P1 O2 . 1.5892(12) yes P1 S1 . 1.9866(6) yes P1 S2 . 1.9879(6) yes O1 C6 . 1.464(2) yes O2 C9 . 1.464(2) yes N1 C1 . 1.351(2) ? N1 C5 . 1.362(2) ? N2 C1 . 1.350(2) ? C1 C2 . 1.410(3) ? C2 C3 . 1.362(3) ? C3 C4 . 1.390(3) ? C4 C5 . 1.361(3) ? C6 C8 . 1.497(4) ? C6 C7 . 1.505(4) ? C9 C11 . 1.500(3) ? C9 C10 . 1.504(3) ?