#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012373.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_2012373 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1374 _journal_page_last 1375 _publ_section_title ; Dichloro[1,5-bis(1-methyl-1H-tetrazol-5-yl-N)-3-oxopentane-O]copper(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 'Lyakhov, Alexander S.' 'Gaponik, Pavel N.' 'Voitekhovich, Sergei V.' 'Ivashkevich, Dmitry O.' 'Pytleva, Dariya S.' 'Ivashkevich, Ludmila S.' _chemical_formula_moiety 'C8 H14 Cl2 Cu N8 O' _chemical_formula_sum 'C8 H14 Cl2 Cu N8 O' _chemical_formula_iupac '[Cu Cl2 (C8 H14 N8 O)]' _chemical_formula_weight 372.71 _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 8.566(2) _cell_length_b 13.611(3) _cell_length_c 12.633(3) _cell_angle_alpha 90 _cell_angle_beta 108.54(2) _cell_angle_gamma 90 _cell_volume 1396.5(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.773 _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 .52652(3) .170067(17) .695871(17) .02555(8) Uani d . 1 . . Cu Cl1 .42345(7) .32391(4) .67767(5) .03903(12) Uani d . 1 . . Cl Cl2 .74107(7) .06868(5) .76786(4) .04466(15) Uani d . 1 . . Cl N1 .2982(2) .08927(13) .92453(13) .0293(3) Uani d . 1 . . N N2 .4476(2) .11982(15) .99103(14) .0355(4) Uani d . 1 . . N N3 .5276(2) .14823(15) .92653(14) .0360(4) Uani d . 1 . . N N4 .4335(2) .13648(13) .81802(13) .0287(3) Uani d . 1 . . N C5 .2906(2) .10005(14) .81805(15) .0265(3) Uani d . 1 . . C C6 .1741(3) .05300(19) .97218(19) .0418(5) Uani d . 1 . . C H6A .0670 .0746 .9269 .063 Uiso calc R 1 . . H H6B .1970 .0781 1.0466 .063 Uiso calc R 1 . . H H6C .1769 -.0175 .9742 .063 Uiso calc R 1 . . H C7 .1459(2) .07253(17) .72136(16) .0349(4) Uani d . 1 . . C H7A .0467 .0930 .7367 .042 Uiso calc R 1 . . H H7B .1425 .0015 .7145 .042 Uiso calc R 1 . . H C8 .1441(2) .11614(17) .61117(16) .0336(4) Uani d . 1 . . C H8A .0412 .1004 .5539 .040 Uiso calc R 1 . . H H8B .1538 .1871 .6174 .040 Uiso calc R 1 . . H O1 .27936(17) .07643(12) .58179(12) .0343(3) Uani d . 1 . . O N1' .5721(2) .17464(13) .38290(14) .0322(4) Uani d . 1 . . N N2' .7324(2) .18360(16) .44493(15) .0399(4) Uani d . 1 . . N N3' .7372(2) .18769(16) .54800(15) .0378(4) Uani d . 1 . . N N4' .5815(2) .18106(12) .55360(13) .0291(3) Uani d . 1 . . N C5' .4799(2) .17396(14) .45016(15) .0278(4) Uani d . 1 . . C C6' .5254(3) .1625(2) .26128(18) .0473(6) Uani d . 1 . . C H6'A .4762 .0990 .2408 .071 Uiso calc R 1 . . H H6'B .6216 .1679 .2383 .071 Uiso calc R 1 . . H H6'C .4478 .2126 .2253 .071 Uiso calc R 1 . . H C7' .2989(3) .16411(18) .41607(17) .0371(5) Uani d . 1 . . C H7'A .2545 .1623 .3352 .044 Uiso calc R 1 . . H H7'B .2526 .2207 .4420 .044 Uiso calc R 1 . . H C8' .2503(3) .07138(19) .46388(18) .0423(5) Uani d . 1 . . C H8'A .1343 .0588 .4268 .051 Uiso calc R 1 . . H H8'B .3118 .0165 .4482 .051 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 Cu1 .02286(12) .03424(13) .01933(11) .00059(8) .00639(8) .00151(8) Cl1 .0439(3) .0315(2) .0397(3) .00562(19) .0104(2) -.00060(18) Cl2 .0378(3) .0670(4) .0321(2) .0230(3) .0152(2) .0184(2) N1 .0303(8) .0372(8) .0213(7) -.0016(7) .0096(6) .0018(6) N2 .0318(8) .0499(10) .0231(7) -.0027(7) .0067(6) -.0003(7) N3 .0300(8) .0546(11) .0214(7) -.0050(8) .0053(6) -.0031(7) N4 .0237(7) .0409(9) .0205(7) -.0028(6) .0056(6) .0006(6) C5 .0267(8) .0314(8) .0223(7) -.0006(7) .0092(6) .0004(6) C6 .0451(12) .0535(13) .0324(10) -.0104(10) .0201(9) .0033(9) C7 .0256(9) .0526(12) .0264(9) -.0103(8) .0082(7) .0003(8) C8 .0245(8) .0498(12) .0241(8) -.0011(8) .0044(7) .0002(8) O1 .0295(7) .0497(9) .0248(6) -.0030(6) .0100(5) -.0025(6) N1' .0317(8) .0425(9) .0225(7) -.0032(7) .0089(6) .0046(6) N2' .0318(9) .0597(12) .0294(8) -.0090(8) .0117(7) .0031(8) N3' .0289(8) .0565(11) .0277(8) -.0086(8) .0084(7) .0024(7) N4' .0267(8) .0381(9) .0227(7) .0001(6) .0079(6) .0034(6) C5' .0281(9) .0328(9) .0226(8) .0022(7) .0079(7) .0048(6) C6' .0508(14) .0704(17) .0223(9) -.0114(12) .0139(9) .0002(9) C7' .0265(9) .0576(13) .0239(9) .0046(9) .0035(7) .0049(8) C8' .0419(11) .0576(14) .0282(9) -.0163(10) .0123(8) -.0142(9) 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 N4 . 2.002(2) yes Cu1 N4' . 2.003(2) yes Cu1 Cl2 . 2.2464(7) yes Cu1 Cl1 . 2.2557(7) yes Cu1 O1 . 2.499(2) yes N1 C5 . 1.334(2) ? N1 N2 . 1.354(2) ? N1 C6 . 1.464(3) ? N2 N3 . 1.280(2) ? N3 N4 . 1.361(2) ? N4 C5 . 1.321(2) ? C5 C7 . 1.485(3) ? C6 H6A . .9600 ? C6 H6B . .9600 ? C6 H6C . .9600 ? C7 C8 . 1.509(3) ? C7 H7A . .9700 ? C7 H7B . .9700 ? C8 O1 . 1.430(2) ? C8 H8A . .9700 ? C8 H8B . .9700 ? O1 C8' . 1.432(2) ? N1' C5' . 1.332(2) ? N1' N2' . 1.353(3) ? N1' C6' . 1.469(3) ? N2' N3' . 1.291(2) ? N3' N4' . 1.361(2) ? N4' C5' . 1.323(2) ? C5' C7' . 1.477(3) ? C6' H6'A . .9600 ? C6' H6'B . .9600 ? C6' H6'C . .9600 ? C7' C8' . 1.514(3) ? C7' H7'A . .9700 ? C7' H7'B . .9700 ? C8' H8'A . .9700 ? C8' H8'B . .9700 ? _cod_database_code 2012373