#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012585.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_2012585 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first m190 _journal_page_last m192 _publ_section_title ; catena-Poly[[bis(nicotinamide-\kN^1^)copper(I)]-\m-thiocyanato-\k^2^N:S] ; loop_ _publ_author_name "Je\&s, Inke" _chemical_name_common ; poly[(\m~2~-thiocyanato-N,S)-bis(nicotinamide-N)copper(I) ; _chemical_formula_moiety 'C13 H12 Cu N5 O2 S' _chemical_formula_sum 'C13 H12 Cu N5 O2 S' _chemical_formula_iupac '[Cu (C6 H6 N2 O)2 (C N S)]' _chemical_formula_weight 365.88 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n m a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' _cell_length_a 8.9304(4) _cell_length_b 21.3533(12) _cell_length_c 7.5895(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1447.27(12) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.679 _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 Cu1 .75590(4) .2500 .62891(6) .03028(17) Uani d S 1 . . Cu S1 .76638(9) .2500 .93515(13) .0400(3) Uani d S 1 . . S C1 .5462(2) .36175(10) .6268(3) .0243(5) Uani d . 1 . . C H1 .5456 .3559 .7482 .029 Uiso calc R 1 . . H C2 .4521(2) .40667(10) .5560(3) .0236(5) Uani d . 1 . . C C3 .4507(3) .41488(11) .3753(3) .0361(6) Uani d . 1 . . C H3 .3860 .4435 .3229 .043 Uiso calc R 1 . . H C4 .5480(4) .37949(13) .2744(4) .0477(7) Uani d . 1 . . C H4 .5517 .3848 .1529 .057 Uiso calc R 1 . . H C5 .6390(3) .33648(12) .3552(3) .0392(6) Uani d . 1 . . C H5 .7045 .3132 .2860 .047 Uiso calc R 1 . . H C6 .3485(2) .44396(10) .6696(3) .0263(5) Uani d . 1 . . C N1 .6378(2) .32644(8) .5295(3) .0276(4) Uani d . 1 . . N N2 .3939(2) .45502(10) .8325(3) .0350(5) Uani d . 1 . . N H1N2 .4850 .4483 .8643 .053 Uiso d R 1 . . H H2N2 .3416 .4779 .9023 .053 Uiso d R 1 . . H O1 .22639(18) .46248(9) .6120(2) .0380(4) Uani d . 1 . . O C7 .5838(3) .2500 .9612(4) .0254(7) Uani d S 1 . . C N3 .4560(3) .2500 .9782(4) .0385(7) Uani d S 1 . . N 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 Cu1 .0233(2) .0290(2) .0385(3) .000 .00260(17) .000 S1 .0241(4) .0657(6) .0302(5) .000 .0001(3) .000 C1 .0258(10) .0245(10) .0226(12) .0013(9) -.0003(9) .0012(9) C2 .0219(10) .0220(10) .0268(12) -.0014(8) .0000(9) .0016(9) C3 .0447(13) .0328(12) .0306(14) .0103(11) -.0037(11) .0069(11) C4 .076(2) .0462(16) .0209(14) .0174(15) .0056(13) .0042(11) C5 .0530(15) .0335(13) .0310(16) .0112(12) .0120(11) -.0025(11) C6 .0225(10) .0248(10) .0315(13) .0015(8) .0022(9) .0065(9) N1 .0307(10) .0224(9) .0298(12) .0028(7) .0018(8) -.0011(8) N2 .0280(10) .0438(12) .0333(12) .0130(9) -.0011(8) -.0078(9) O1 .0244(8) .0497(11) .0399(11) .0132(7) -.0014(7) .0074(8) C7 .0290(17) .0269(15) .0202(17) .000 -.0043(13) .000 N3 .0243(15) .0511(19) .0401(19) .000 -.0056(13) .000 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 Cu1 N3 6_657 1.963(3) y Cu1 N1 . 2.0848(18) y Cu1 S1 . 2.3261(11) y S1 C7 . 1.642(3) n C1 N1 . 1.336(3) n C1 C2 . 1.384(3) n C1 H1 . .9300 n C2 C3 . 1.383(3) n C2 C6 . 1.494(3) n C3 C4 . 1.383(4) n C3 H3 . .9300 n C4 C5 . 1.371(4) n C4 H4 . .9300 n C5 N1 . 1.339(3) n C5 H5 . .9300 n C6 O1 . 1.240(3) n C6 N2 . 1.322(3) n N2 H1N2 . .8600 n N2 H2N2 . .8600 n C7 N3 . 1.149(4) n