#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006997.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_2006997 _journal_name_full 'Acta Crystallographica' _journal_year 1998 _journal_volume C54 _journal_page_first 208 _journal_page_last 210 _publ_section_title ; A polymeric nickel(II) thiocyanate complex of N-(2-aminoethyl)-N-methylethane-1,2-diamine ; loop_ _publ_author_name 'Nirmalya P. Nayak' 'Alok K. Mukherjee' 'Arunendu Mondal' 'Nirmalendu Ray Chaudhuri' _chemical_formula_moiety 'C7 H15 N5 Ni S2' _chemical_formula_sum 'C7 H15 N5 Ni S2' _chemical_formula_structural 'C7 H15 N5 Ni S2' _chemical_formula_analytical 'C7 H15 N5 Ni S2' _chemical_formula_weight 292.07 _chemical_melting_point 258 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'I 2/a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, z+1' '-x, -y, -z' '-x, y, -z-1/2' '-x+1/2, -y+1/2, -z+1/2' '-x+1/2, y+1/2, -z' _cell_length_a 15.476(3) _cell_length_b 6.6490(10) _cell_length_c 24.080(5) _cell_angle_alpha 90.00 _cell_angle_beta 93.42(2) _cell_angle_gamma 90.00 _cell_volume 2473.4(8) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.569 _exptl_crystal_density_meas 1.573 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .0406 _refine_ls_wR_factor_obs .1080 loop_ _atom_site_label _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_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Ni -.17790(2) -.20998(5) .410520(10) .0256(2) Uani d . 1 . Ni S1 -.39446(5) .21996(12) .32172(4) .0503(3) Uani d . 1 . S S2 -.38349(4) -.36585(11) .54661(3) .0347(2) Uani d . 1 . S N1 -.2736(2) -.0482(4) .36956(11) .0411(6) Uani d . 1 . N N2 -.2533(2) -.2628(4) .47598(12) .0413(6) Uani d . 1 . N N3 -.0704(2) -.3374(4) .45345(10) .0323(5) Uani d . 1 . N N4 -.0904(2) -.1978(3) .34421(10) .0299(5) Uani d . 1 . N N5 -.2192(2) -.4707(4) .36945(11) .0371(6) Uani d . 1 . N C1 -.3237(2) .0641(4) .35002(12) .0319(6) Uani d . 1 . C C2 -.3055(2) -.3077(4) .50545(11) .0302(6) Uani d . 1 . C C3 .0017(2) -.3671(5) .41728(13) .0408(7) Uani d . 1 . C C4 -.0024(2) -.2095(5) .37217(14) .0377(7) Uani d . 1 . C C5 -.0981(2) -.0145(6) .31031(14) .0429(7) Uani d . 1 . C C6 -.1077(2) -.3789(5) .30853(13) .0434(7) Uani d . 1 . C C7 -.1997(2) -.4454(6) .31076(13) .0454(8) Uani d . 1 . C H1 -.080(2) -.439(6) .4677(12) .029(8) Uiso d . 1 . H H2 -.056(2) -.260(5) .4832(14) .026(8) Uiso d . 1 . H H3 -.002(2) -.505(7) .4029(15) .058(11) Uiso d . 1 . H H4 .058(2) -.359(5) .4378(14) .044(8) Uiso d . 1 . H H5 .038(2) -.232(4) .3472(15) .035(8) Uiso d . 1 . H H6 .011(2) -.084(5) .3921(13) .042(9) Uiso d . 1 . H H7 -.058(2) -.013(6) .2800(14) .048(9) Uiso d . 1 . H H8 -.090(2) .083(6) .3316(14) .036(9) Uiso d . 1 . H H9 -.154(3) -.004(7) .2908(17) .066(12) Uiso d . 1 . H H10 -.092(3) -.353(9) .271(2) .092(15) Uiso d . 1 . H H11 -.069(2) -.498(6) .3246(14) .045(9) Uiso d . 1 . H H12 -.243(3) -.340(6) .2897(16) .056(10) Uiso d . 1 . H H13 -.211(2) -.556(7) .2901(16) .057(11) Uiso d . 1 . H H14 -.269(3) -.487(6) .3719(14) .048(11) Uiso d . 1 . H H15 -.193(2) -.582(6) .3837(15) .053(10) Uiso d . 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 Ni .0212(2) .0273(3) .0287(2) .00157(12) .0049(2) .00504(12) S1 .0325(5) .0419(5) .0755(6) .0044(3) -.0065(4) .0178(4) S2 .0323(4) .0321(4) .0413(4) .0005(3) .0151(3) .0056(3) N1 .0280(12) .0430(14) .0522(14) .0052(11) .0033(11) .0105(12) N2 .0408(15) .0381(13) .0465(15) -.0035(11) .0161(13) .0056(12) N3 .0361(13) .0285(12) .0319(12) .0023(10) -.0008(10) .0026(11) N4 .0274(12) .0335(13) .0292(11) -.0012(9) .0052(9) .0012(9) N5 .0334(14) .0332(14) .0439(14) -.0077(11) -.0030(11) .0035(11) C1 .0233(13) .0329(14) .0399(14) -.0042(12) .0037(11) .0023(12) C2 .0327(15) .0255(13) .0329(13) -.0009(10) .0076(12) .0003(10) C3 .0281(14) .051(2) .043(2) .0092(13) -.0011(12) -.002(2) C4 .0239(14) .045(2) .045(2) .0002(12) .0094(13) -.0008(13) C5 .044(2) .048(2) .037(2) .0009(15) .0090(14) .013(2) C6 .047(2) .049(2) .0348(15) .000(2) .0055(13) -.0118(15) C7 .049(2) .048(2) .037(2) -.005(2) -.0079(13) -.0091(15) 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 Ni N1 . 2.037(2) yes Ni N2 . 2.047(3) yes Ni N5 . 2.078(3) yes Ni N3 . 2.086(3) yes Ni N4 . 2.156(2) yes Ni S2 8_456 2.6621(9) yes S1 C1 . 1.627(3) yes S2 C2 . 1.652(3) yes S2 Ni 8_446 2.6621(9) no N1 C1 . 1.157(4) yes N2 C2 . 1.146(4) yes N3 C3 . 1.468(4) no N3 H1 . .78(3) no N3 H2 . .90(3) no N4 C5 . 1.468(4) no N4 C4 . 1.484(4) no N4 C6 . 1.494(4) no N5 C7 . 1.472(4) no N5 H14 . .78(4) no N5 H15 . .90(4) no C3 C4 . 1.508(5) no C3 H3 . .98(4) no C3 H4 . .97(4) no C4 H5 . .91(4) no C4 H6 . .98(3) no C5 H7 . .98(4) no C5 H8 . .83(4) no C5 H9 . .96(4) no C6 C7 . 1.495(5) no C6 H10 . .96(5) no C6 H11 . 1.05(4) no C7 H12 . 1.07(4) no C7 H13 . .90(4) no