#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007014.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_2007014 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 178 _journal_page_last 179 _publ_section_title ; trans-Diaquabis(2-thienyl 2-pyridyl ketone-O,N)copper(II) Tetrafluoroborate ; _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 'Sommerer, Shaun O.' 'Friebe, Timothy L.' 'Jircitano, Alan J.' 'MacBeth, Cora E.' 'Abboud, Khalil A.' _chemical_formula_moiety 'C20 H18 B2 Cu1 F8 N2 O4 S2' _chemical_formula_sum 'C20 H18 B2 Cu F8 N2 O4 S2' _chemical_formula_structural '((C10 H7 N O S)2 (H2 O)2) Cu 2+, (B F4 -)2' _chemical_formula_iupac '[Cu (C10 H7 N1 O1 S1)2 (H2 O1)2] [B F4]2' _chemical_formula_weight 651.64 _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 7.0367(2) _cell_length_b 12.2343(4) _cell_length_c 15.1467(5) _cell_angle_alpha 90.00 _cell_angle_beta 103.2020(10) _cell_angle_gamma 90.00 _cell_volume 1269.50(7) _cell_formula_units_Z 2 _cell_measurement_temperature 173 _exptl_crystal_density_diffrn 1.705 _exptl_crystal_density_meas 1.670(10) _diffrn_ambient_temperature 173 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_occupancy _atom_site_type_symbol Cu .0000 .0000 .0000 .0314(2) Uani 1 Cu S .32783(15) -.19954(9) -.19763(7) .0446(3) Uani 1 S O1 .1318(3) -.0899(2) -.0775(2) .0337(5) Uani 1 O O2 -.2666(5) .0501(3) -.1237(2) .0512(7) Uani 1 O N -.1427(4) -.1375(2) .0030(2) .0300(6) Uani 1 N C1 -.2915(5) -.1519(3) .0434(2) .0364(7) Uani 1 C C2 -.3876(5) -.2520(3) .0400(3) .0387(8) Uani 1 C C3 -.3304(5) -.3365(3) -.0073(3) .0409(8) Uani 1 C C4 -.1800(5) -.3207(3) -.0523(3) .0368(7) Uani 1 C C5 -.0854(5) -.2206(3) -.0439(2) .0294(6) Uani 1 C C6 .0795(5) -.1880(3) -.0859(2) .0292(6) Uani 1 C C7 .1801(5) -.2606(3) -.1348(2) .0325(7) Uani 1 C C8 .1885(6) -.3756(3) -.1396(3) .0436(9) Uani 1 C C9 .3159(7) -.4077(4) -.1951(3) .0550(12) Uani 1 C C10 .3985(7) -.3223(4) -.2298(3) .0520(10) Uani 1 C B -.2253(6) .3768(3) -.1627(3) .0340(8) Uani 1 B F1 -.2520(8) .2673(2) -.1618(3) .116(2) Uani 1 F F2 -.3328(7) .4204(4) -.2390(3) .120(2) Uani 1 F F3 -.2775(6) .4185(3) -.0876(2) .0824(10) Uani 1 F F4 -.0343(5) .3970(4) -.1571(3) .1103(15) Uani 1 F HW1 -.274(9) .112(6) -.140(4) .077 Uiso 1 H HW2 -.256(10) .026(6) -.169(4) .077 Uiso 1 H H1 -.323(6) -.091(4) .076(3) .044 Uiso 1 H H2 -.486(7) -.257(4) .070(3) .046 Uiso 1 H H3 -.385(7) -.408(4) -.011(3) .049 Uiso 1 H H4 -.145(6) -.379(4) -.093(3) .044 Uiso 1 H H8 .136(7) -.412(4) -.114(3) .052 Uiso 1 H H9 .344(8) -.470(5) -.197(4) .066 Uiso 1 H H10 .487(8) -.322(4) -.274(3) .062 Uiso 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 Cu .0375(3) .0240(3) .0361(3) -.0061(2) .0155(2) -.0052(2) S .0485(5) .0485(6) .0404(5) .0078(4) .0178(4) .0026(4) O1 .0376(12) .0284(11) .0378(12) -.0070(9) .0138(10) -.0044(9) N .0318(13) .0284(13) .0304(13) -.0033(11) .0084(10) -.0006(10) O2 .068(2) .038(2) .042(2) .0023(14) .0006(14) -.0008(12) C1 .037(2) .037(2) .037(2) -.0047(14) .0119(14) -.0015(14) C2 .031(2) .043(2) .042(2) -.0056(15) .0082(14) .007(2) C3 .035(2) .035(2) .050(2) -.0101(15) .003(2) .004(2) C4 .037(2) .028(2) .042(2) -.0058(13) .0039(14) -.0016(14) C5 .0305(15) .0251(15) .0299(15) -.0012(12) .0016(12) .0009(12) C6 .031(2) .029(2) .0261(14) -.0007(12) .0029(12) -.0011(12) C7 .034(2) .031(2) .031(2) .0017(13) .0044(13) -.0019(13) C8 .040(2) .040(2) .050(2) .006(2) .009(2) -.006(2) C9 .051(2) .043(2) .067(3) .015(2) .004(2) -.022(2) C10 .048(2) .065(3) .044(2) .009(2) .012(2) -.015(2) B .038(2) .027(2) .037(2) -.0022(15) .0076(15) .0037(15) F1 .186(4) .0285(14) .171(4) -.014(2) .117(4) -.011(2) F2 .119(3) .160(4) .069(2) .038(3) -.002(2) .045(3) F3 .121(3) .066(2) .076(2) -.014(2) .055(2) -.019(2) F4 .056(2) .164(4) .116(3) -.043(2) .030(2) -.022(3) 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 Cu N . 1.965(3) Yes Cu O1 . 1.986(2) Yes Cu O2 . 2.409(3) Yes S C10 . 1.688(5) Yes S C7 . 1.731(4) Yes O1 C6 . 1.253(4) Yes N C1 . 1.340(4) No N C5 . 1.354(4) No O2 HW2 . .77(7) No O2 HW1 . .79(7) No C1 C2 . 1.394(5) No C1 H1 . .94(5) No C2 C3 . 1.370(6) No C2 H2 . .91(5) No C3 C4 . 1.397(5) No C3 H3 . .96(5) No C4 C5 . 1.386(4) No C4 H4 . 1.01(5) No C5 C6 . 1.499(4) Yes C6 C7 . 1.441(5) Yes C7 C8 . 1.411(5) Yes C8 C9 . 1.417(6) Yes C8 H8 . .73(5) No C9 C10 . 1.358(7) Yes C9 H9 . .79(6) No C10 H10 . 1.01(5) No B F2 . 1.339(5) No B F4 . 1.350(5) No B F1 . 1.353(5) No B F3 . 1.371(5) No _cod_database_code 2007014