data_2013781
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  m126
_journal_page_last  m128
_publ_section_title
;
Two new polymorphs of trans-bis(hinokitiolato)copper(II)
;
loop_
_publ_author_name
  'Arvanitis, Georgia M.'
  'Berardini, Michael E.'
  'Ho, Douglas M.' .
_chemical_formula_moiety  'C20 H22 Cu O4'
_chemical_formula_sum  'C20 H22 Cu O4'
_chemical_formula_structural  'Cu (C10 H11 O2)2'
_chemical_formula_iupac  '[Cu (C10 H11 O2)2]'
_chemical_formula_weight  389.92
_symmetry_cell_setting  'Triclinic'
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  5.1549(3)
_cell_length_b  6.9872(4)
_cell_length_c  13.9097(8)
_cell_angle_alpha  77.747(3)
_cell_angle_beta  84.255(3)
_cell_angle_gamma  70.508(3)
_cell_volume  461.30(5)
_cell_formula_units_Z  1
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.404
_diffrn_ambient_temperature  298(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 0.0000 0.5000 1.0000 0.0568(3) Uani d S 1 . Cu
  O1 0.1550(4) 0.6439(3) 0.8888(2) 0.0584(5) Uani d . 1 . O
  O2 0.3359(4) 0.2814(3) 0.9917(2) 0.0613(6) Uani d . 1 . O
  C1 0.3933(6) 0.5318(4) 0.8600(2) 0.0486(7) Uani d . 1 . C
  C2 0.5254(6) 0.6159(5) 0.7781(2) 0.0553(7) Uani d . 1 . C
  H2 0.4250 0.7501 0.7494 0.066 Uiso calc R 1 . H
  C3 0.7790(6) 0.5386(5) 0.7304(2) 0.0529(7) Uani d . 1 . C
  C4 0.9689(6) 0.3433(5) 0.7571(2) 0.0596(8) Uani d . 1 . C
  H4 1.1307 0.3162 0.7187 0.072 Uiso calc R 1 . H
  C5 0.9517(7) 0.1836(5) 0.8325(2) 0.0617(8) Uani d . 1 . C
  H5 1.1036 0.0642 0.8367 0.074 Uiso calc R 1 . H
  C6 0.7460(6) 0.1729(5) 0.9023(2) 0.0602(8) Uani d . 1 . C
  H6 0.7777 0.0461 0.9451 0.072 Uiso calc R 1 . H
  C7 0.4956(6) 0.3238(4) 0.9189(2) 0.0501(7) Uani d . 1 . C
  C8 0.8502(7) 0.6808(6) 0.6402(3) 0.0675(9) Uani d . 1 . C
  H8 1.0460 0.6193 0.6240 0.081 Uiso calc R 1 . H
  C9 0.8097(9) 0.8972(6) 0.6569(3) 0.0845(11) Uani d . 1 . C
  H9A 0.9002 0.8879 0.7155 0.127 Uiso calc R 1 . H
  H9B 0.6165 0.9692 0.6640 0.127 Uiso calc R 1 . H
  H9C 0.8867 0.9709 0.6016 0.127 Uiso calc R 1 . H
  C10 0.6896(10) 0.6872(8) 0.5524(3) 0.0949(13) Uani d . 1 . C
  H10A 0.7260 0.5491 0.5419 0.142 Uiso calc R 1 . H
  H10B 0.7456 0.7687 0.4947 0.142 Uiso calc R 1 . H
  H10C 0.4961 0.7477 0.5656 0.142 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 0.0534(3) 0.0577(4) 0.0546(4) -0.0146(2) 0.0048(2) -0.0090(3)
  O1 0.0519(11) 0.0543(13) 0.0580(13) -0.0079(10) 0.0088(9) -0.0070(10)
  O2 0.0574(12) 0.0581(13) 0.0591(13) -0.0143(10) 0.0058(10) -0.0021(10)
  C1 0.0482(15) 0.048(2) 0.048(2) -0.0125(13) -0.0008(12) -0.0110(13)
  C2 0.051(2) 0.051(2) 0.056(2) -0.0100(13) 0.0021(14) -0.0060(14)
  C3 0.053(2) 0.056(2) 0.052(2) -0.0199(14) 0.0007(13) -0.0126(14)
  C4 0.054(2) 0.062(2) 0.063(2) -0.0153(15) 0.0072(14) -0.021(2)
  C5 0.057(2) 0.052(2) 0.068(2) -0.0086(14) 0.005(2) -0.014(2)
  C6 0.060(2) 0.050(2) 0.063(2) -0.0109(14) -0.0004(15) -0.0047(15)
  C7 0.051(2) 0.048(2) 0.049(2) -0.0147(13) -0.0018(13) -0.0082(13)
  C8 0.058(2) 0.076(2) 0.062(2) -0.020(2) 0.010(2) -0.008(2)
  C9 0.096(3) 0.076(3) 0.080(3) -0.038(2) 0.006(2) 0.000(2)
  C10 0.110(3) 0.120(4) 0.055(2) -0.043(3) 0.006(2) -0.010(2)
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 2_567 1.901(2) ?
  Cu1 O2 . 1.901(2) ?
  Cu1 O1 . 1.915(2) ?
  Cu1 O1 2_567 1.915(2) ?
  O1 C1 . 1.295(3) ?
  O2 C7 . 1.289(4) ?
  C1 C2 . 1.391(4) ?
  C1 C7 . 1.460(4) ?
  C2 C3 . 1.395(4) ?
  C2 H2 . 0.93 ?
  C3 C4 . 1.387(4) ?
  C3 C8 . 1.523(4) ?
  C4 C5 . 1.380(5) ?
  C4 H4 . 0.93 ?
  C5 C6 . 1.374(4) ?
  C5 H5 . 0.93 ?
  C6 C7 . 1.402(4) ?
  C6 H6 . 0.93 ?
  C8 C9 . 1.520(5) ?
  C8 C10 . 1.527(5) ?
  C8 H8 . 0.98 ?
  C9 H9A . 0.96 ?
  C9 H9B . 0.96 ?
  C9 H9C . 0.96 ?
  C10 H10A . 0.96 ?
  C10 H10B . 0.96 ?
  C10 H10C . 0.96 ?