#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2013782.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_2013782 loop_ _publ_author_name 'Arvanitis, Georgia M.' 'Berardini, Michael E.' 'Ho, Douglas M.' _publ_section_title ; Two new polymorphs of trans-bis(hinokitiolato)copper(II) ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first m126 _journal_page_last m128 _journal_volume 60 _journal_year 2004 _chemical_formula_iupac '[Cu (C10 H11 O2)2]' _chemical_formula_moiety 'C20 H22 Cu O4' _chemical_formula_structural 'Cu (C10 H11 O2)2' _chemical_formula_sum 'C20 H22 Cu O4' _chemical_formula_weight 389.92 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.00 _cell_angle_beta 100.8000(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 8.7410(2) _cell_length_b 6.74700(10) _cell_length_c 15.3448(4) _cell_measurement_temperature 200(2) _cell_volume 888.94(3) _diffrn_ambient_temperature 200(2) _exptl_crystal_density_diffrn 1.457 _[local]_cod_cif_authors_sg_H-M 'P 21/c' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2013782 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 0.0314(3) 0.0285(3) 0.0332(3) 0.0006(2) 0.0061(2) -0.0039(2) O1 0.0314(10) 0.0287(11) 0.0431(11) -0.0024(8) 0.0069(8) -0.0068(9) O2 0.0310(10) 0.0372(12) 0.0381(11) 0.0012(9) 0.0072(8) -0.0075(9) C1 0.0296(14) 0.0278(15) 0.0289(13) -0.0019(11) 0.0057(11) 0.0003(11) C2 0.0258(13) 0.033(2) 0.0351(14) -0.0017(11) 0.0052(11) -0.0018(12) C3 0.0322(14) 0.0248(14) 0.0300(13) 0.0014(11) 0.0035(11) 0.0021(11) C4 0.0371(15) 0.0260(15) 0.0321(14) -0.0030(12) 0.0045(12) -0.0018(11) C5 0.0315(14) 0.034(2) 0.0331(15) -0.0067(12) 0.0023(11) -0.0027(12) C6 0.0233(12) 0.032(2) 0.0308(14) -0.0008(11) 0.0048(10) -0.0002(11) C7 0.0300(13) 0.032(2) 0.0250(13) 0.0012(11) 0.0047(10) 0.0023(11) C8 0.0339(15) 0.0244(15) 0.043(2) 0.0024(11) 0.0054(12) -0.0033(12) C9 0.040(2) 0.036(2) 0.048(2) 0.0049(13) 0.0133(14) -0.0017(14) C10 0.039(2) 0.047(2) 0.050(2) 0.0132(15) 0.0051(15) 0.009(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_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Cu1 0.5000 0.0000 0.0000 0.0310(2) Uani d S 1 . Cu O1 0.3455(2) 0.1528(3) 0.04383(14) 0.0344(5) Uani d . 1 . O O2 0.6402(2) 0.1973(3) 0.05823(14) 0.0353(5) Uani d . 1 . O C1 0.4003(3) 0.3156(4) 0.0817(2) 0.0287(6) Uani d . 1 . C C2 0.2971(3) 0.4494(5) 0.1098(2) 0.0313(6) Uani d . 1 . C H2 0.1925 0.4036 0.1005 0.038 Uiso calc R 1 . H C3 0.3176(3) 0.6367(4) 0.1489(2) 0.0293(6) Uani d . 1 . C C4 0.4592(3) 0.7363(4) 0.1735(2) 0.0320(6) Uani d . 1 . C H4 0.4537 0.8617 0.2010 0.038 Uiso calc R 1 . H C5 0.6064(3) 0.6766(4) 0.1633(2) 0.0332(6) Uani d . 1 . C H5 0.6874 0.7675 0.1854 0.040 Uiso calc R 1 . H C6 0.6548(3) 0.5058(4) 0.1261(2) 0.0289(6) Uani d . 1 . C H6 0.7632 0.4996 0.1255 0.035 Uiso calc R 1 . H C7 0.5691(3) 0.3414(4) 0.0894(2) 0.0290(6) Uani d . 1 . C C8 0.1710(3) 0.7408(4) 0.1658(2) 0.0339(6) Uani d . 1 . C H8 0.2033 0.8724 0.1932 0.041 Uiso calc R 1 . H C9 0.0943(4) 0.6255(5) 0.2314(2) 0.0407(7) Uani d . 1 . C H9A 0.0007 0.6960 0.2408 0.061 Uiso calc R 1 . H H9B 0.1674 0.6133 0.2879 0.061 Uiso calc R 1 . H H9C 0.0654 0.4932 0.2076 0.061 Uiso calc R 1 . H C10 0.0566(4) 0.7796(5) 0.0790(2) 0.0459(8) Uani d . 1 . C H10A -0.0291 0.8628 0.0910 0.069 Uiso calc R 1 . H H10B 0.0149 0.6533 0.0534 0.069 Uiso calc R 1 . H H10C 0.1107 0.8476 0.0372 0.069 Uiso calc R 1 . H 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 O2 3_655 1.913(2) ? Cu1 O2 . 1.913(2) ? Cu1 O1 . 1.918(2) ? Cu1 O1 3_655 1.918(2) ? O1 C1 . 1.292(3) ? O2 C7 . 1.293(3) ? C1 C2 . 1.400(4) ? C1 C7 . 1.468(4) ? C2 C3 . 1.396(4) ? C2 H2 . 0.95 ? C3 C4 . 1.397(4) ? C3 C8 . 1.526(4) ? C4 C5 . 1.385(4) ? C4 H4 . 0.95 ? C5 C6 . 1.387(4) ? C5 H5 . 0.95 ? C6 C7 . 1.397(4) ? C6 H6 . 0.95 ? C8 C9 . 1.523(4) ? C8 C10 . 1.531(4) ? C8 H8 . 1.00 ? C9 H9A . 0.98 ? C9 H9B . 0.98 ? C9 H9C . 0.98 ? C10 H10A . 0.98 ? C10 H10B . 0.98 ? C10 H10C . 0.98 ?