data_2202355
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m867
_journal_page_last  m869
_publ_section_title
;
Hexa-aqua-cobalt(II) (\m~2~-triethylenetetra-aminehexa-acetato)-
diaqua-dicobalt(II) tetrahydrate
;
loop_
_publ_author_name
  'Li-Jun Song'
  'Jie Zhang'
  'Zi-Rong Tang'
  'Wen-Guo Wang'
  'Zhan-Feng Ju'
_chemical_formula_moiety  'Co (H2O)6 2-, C18 H28 Co2 N4 O14 2+, 4(H2 O)'
_chemical_formula_sum  'C18 H48 Co3 N4 O24'
_chemical_formula_iupac  '[Co (H2O)6] [Co2 (C18 H28 N4 O14)] , 4H2 O'
_chemical_formula_weight  881.39
_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  7.3671(2)
_cell_length_b  8.6295(4)
_cell_length_c  15.0272(7)
_cell_angle_alpha  73.543(2)
_cell_angle_beta  83.409(3)
_cell_angle_gamma  70.465(2)
_cell_volume  863.26(6)
_cell_formula_units_Z  1
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.695
_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
  Co2 1.5000 1.5000 0.5000 0.0284(3) Uani d S 1 . . Co
  Co1 0.61573(9) 1.63265(9) 0.82515(5) 0.0255(2) Uani d . 1 . . Co
  O11 1.0679(6) 1.2449(6) 0.5566(3) 0.0381(10) Uani d . 1 . . O
  O6 0.7980(5) 1.5113(5) 0.7298(2) 0.0323(8) Uani d . 1 . . O
  O7 0.5731(6) 1.4019(5) 0.8891(3) 0.0396(10) Uani d . 1 . . O
  O4 0.4565(5) 1.7487(5) 0.9242(3) 0.0367(9) Uani d . 1 . . O
  O10 1.3152(6) 1.4020(6) 0.4530(3) 0.0386(10) Uani d D 1 . . O
  O9 1.2937(6) 1.7338(6) 0.4793(3) 0.0468(11) Uani d . 1 . . O
  N1 0.6229(6) 1.8867(5) 0.7603(3) 0.0303(10) Uani d . 1 . . N
  O2 0.4036(5) 1.7108(5) 0.7296(3) 0.0368(9) Uani d . 1 . . O
  N2 0.9015(6) 1.5927(5) 0.8756(3) 0.0263(9) Uani d . 1 . . N
  O1 0.2735(6) 1.9130(5) 0.6045(3) 0.0514(12) Uani d . 1 . . O
  O8 1.4283(7) 1.4361(6) 0.6435(3) 0.0478(11) Uani d D 1 . . O
  O3 0.2837(7) 2.0038(6) 0.9450(3) 0.0574(12) Uani d . 1 . . O
  C5 1.0512(7) 1.4836(7) 0.8254(4) 0.0345(12) Uani d . 1 . . C
  H5A 1.1103 1.3747 0.8687 0.041 Uiso calc R 1 . . H
  H5B 1.1505 1.5366 0.8024 0.041 Uiso calc R 1 . . H
  C9 0.9075(7) 1.5118(7) 0.9770(3) 0.0284(11) Uani d . 1 . . C
  H9A 0.8905 1.4012 0.9878 0.034 Uiso calc R 1 . . H
  H9B 0.7996 1.5809 1.0069 0.034 Uiso calc R 1 . . H
  C8 0.9139(8) 1.7684(7) 0.8545(4) 0.0341(12) Uani d . 1 . . C
  H8A 1.0477 1.7625 0.8544 0.041 Uiso calc R 1 . . H
  H8B 0.8452 1.8222 0.9025 0.041 Uiso calc R 1 . . H
  C3 0.4972(8) 1.9995(7) 0.8161(4) 0.0366(13) Uani d . 1 . . C
  H3A 0.3962 2.0863 0.7768 0.044 Uiso calc R 1 . . H
  H3B 0.5729 2.0568 0.8353 0.044 Uiso calc R 1 . . H
  C2 0.3936(8) 1.8480(7) 0.6672(4) 0.0344(12) Uani d . 1 . . C
  C1 0.5468(8) 1.9304(7) 0.6670(4) 0.0376(13) Uani d . 1 . . C
  H1A 0.6513 1.8925 0.6247 0.045 Uiso calc R 1 . . H
  H1B 0.4917 2.0531 0.6449 0.045 Uiso calc R 1 . . H
  C7 0.8282(8) 1.8758(7) 0.7604(4) 0.0364(13) Uani d . 1 . . C
  H7A 0.8383 1.9893 0.7480 0.044 Uiso calc R 1 . . H
  H7B 0.8993 1.8246 0.7119 0.044 Uiso calc R 1 . . H
  C4 0.4042(8) 1.9116(7) 0.9016(4) 0.0360(13) Uani d . 1 . . C
  O5 1.0978(6) 1.3674(6) 0.6976(3) 0.0448(10) Uani d . 1 . . O
  O12 0.8847(8) 1.1251(7) 0.8919(4) 0.0653(14) Uani d D 1 . . O
  C6 0.9752(8) 1.4525(7) 0.7443(3) 0.0320(12) Uani d . 1 . . C
  H7D 0.549(9) 1.366(8) 0.943(5) 0.038 Uiso d . 1 . . H
  H9C 1.277(9) 1.789(8) 0.519(4) 0.038 Uiso d . 1 . . H
  H10B 1.274(9) 1.436(8) 0.404(4) 0.038 Uiso d . 1 . . H
  H9D 1.183(9) 1.734(8) 0.468(4) 0.038 Uiso d . 1 . . H
  H12B 0.863(9) 1.079(7) 0.9489(19) 0.038 Uiso d D 1 . . H
  H12A 1.003(9) 1.096(8) 0.905(4) 0.038 Uiso d . 1 . . H
  H11A 1.139(9) 1.153(8) 0.569(4) 0.038 Uiso d . 1 . . H
  H11B 1.056(9) 1.275(8) 0.601(4) 0.038 Uiso d . 1 . . H
  H8C 1.431(8) 1.513(6) 0.673(4) 0.038 Uiso d D 1 . . H
  H8D 1.342(9) 1.406(8) 0.661(4) 0.038 Uiso d . 1 . . H
  H10A 1.236(7) 1.359(7) 0.485(4) 0.038 Uiso d D 1 . . H
  H7C 0.658(9) 1.320(8) 0.883(4) 0.038 Uiso d . 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
  Co2 0.0246(5) 0.0372(6) 0.0258(5) -0.0104(4) -0.0010(4) -0.0109(4)
  Co1 0.0241(4) 0.0292(4) 0.0229(4) -0.0082(3) -0.0030(3) -0.0059(3)
  O11 0.035(2) 0.037(2) 0.042(2) -0.0048(18) -0.0078(19) -0.014(2)
  O6 0.0267(19) 0.046(2) 0.0273(19) -0.0102(17) -0.0013(15) -0.0155(17)
  O7 0.047(3) 0.031(2) 0.037(2) -0.0136(19) 0.0071(19) -0.0059(18)
  O4 0.041(2) 0.034(2) 0.031(2) -0.0088(17) 0.0063(17) -0.0093(17)
  O10 0.038(2) 0.057(3) 0.029(2) -0.026(2) -0.0053(17) -0.008(2)
  O9 0.036(2) 0.049(3) 0.062(3) -0.004(2) -0.015(2) -0.032(2)
  N1 0.035(2) 0.032(2) 0.025(2) -0.013(2) -0.0011(18) -0.0066(18)
  O2 0.032(2) 0.038(2) 0.041(2) -0.0115(17) -0.0110(17) -0.0086(18)
  N2 0.026(2) 0.030(2) 0.024(2) -0.0087(18) -0.0011(17) -0.0095(18)
  O1 0.059(3) 0.034(2) 0.058(3) 0.005(2) -0.039(2) -0.015(2)
  O8 0.057(3) 0.071(3) 0.035(2) -0.042(3) 0.015(2) -0.024(2)
  O3 0.052(3) 0.042(3) 0.068(3) -0.004(2) 0.017(2) -0.020(2)
  C5 0.027(3) 0.044(3) 0.032(3) -0.004(2) -0.005(2) -0.017(2)
  C9 0.024(3) 0.038(3) 0.021(2) -0.009(2) -0.009(2) -0.004(2)
  C8 0.029(3) 0.042(3) 0.034(3) -0.015(2) -0.008(2) -0.008(2)
  C3 0.043(3) 0.026(3) 0.039(3) -0.009(2) -0.005(2) -0.006(2)
  C2 0.037(3) 0.030(3) 0.036(3) -0.003(2) -0.006(2) -0.015(2)
  C1 0.043(3) 0.039(3) 0.027(3) -0.013(3) -0.013(2) 0.001(2)
  C7 0.034(3) 0.043(3) 0.037(3) -0.023(3) -0.002(2) -0.004(3)
  C4 0.027(3) 0.037(3) 0.042(3) -0.005(2) -0.003(2) -0.012(3)
  O5 0.034(2) 0.067(3) 0.047(2) -0.018(2) 0.0068(18) -0.036(2)
  O12 0.064(3) 0.052(3) 0.069(3) -0.006(3) -0.001(3) -0.015(3)
  C6 0.034(3) 0.042(3) 0.023(3) -0.016(2) 0.002(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
  Co2 O9 2_886 2.044(4) no
  Co2 O9 . 2.044(4) yes
  Co2 O10 . 2.097(4) yes
  Co2 O10 2_886 2.097(4) no
  Co2 O8 2_886 2.120(4) no
  Co2 O8 . 2.120(4) yes
  Co1 O2 . 2.054(4) yes
  Co1 O7 . 2.062(4) yes
  Co1 O4 . 2.062(4) yes
  Co1 O6 . 2.102(3) yes
  Co1 N1 . 2.148(4) yes
  Co1 N2 . 2.205(4) yes
  O11 O1 1_645 2.682(6) no
  O11 H11A . 0.77(6) no
  O11 H11B . 0.76(6) no
  O6 C6 . 1.253(6) no
  O7 H7D . 0.81(6) no
  O7 H7C . 0.79(6) no
  O4 C4 . 1.280(7) no
  O10 O6 2_786 2.783(5) no
  O10 H10B . 0.77(6) no
  O10 H10A . 0.83(2) no
  O9 O11 2_786 2.714(6) no
  O9 O1 1_655 2.717(6) no
  O9 H9C . 0.84(6) no
  O9 H9D . 0.85(6) no
  N1 C1 . 1.471(7) no
  N1 C3 . 1.480(7) no
  N1 C7 . 1.484(7) no
  O2 C2 . 1.271(7) no
  N2 C5 . 1.480(6) no
  N2 C9 . 1.484(6) no
  N2 C8 . 1.490(7) no
  O1 C2 . 1.244(6) no
  O8 O2 1_655 2.953(6) no
  O8 H8C . 0.90(2) no
  O8 H8D . 0.76(6) no
  O3 C4 . 1.239(7) no
  C5 C6 . 1.520(7) no
  C5 H5A . 0.9700 no
  C5 H5B . 0.9700 no
  C9 C9 2_787 1.526(9) yes
  C9 H9A . 0.9700 no
  C9 H9B . 0.9700 no
  C8 C7 . 1.526(7) no
  C8 H8A . 0.9700 no
  C8 H8B . 0.9700 no
  C3 C4 . 1.512(8) no
  C3 H3A . 0.9700 no
  C3 H3B . 0.9700 no
  C2 C1 . 1.521(8) no
  C1 H1A . 0.9700 no
  C1 H1B . 0.9700 no
  C7 H7A . 0.9700 no
  C7 H7B . 0.9700 no
  O5 C6 . 1.245(6) no
  O12 O3 1_645 2.895(8) no
  O12 H12B . 0.86(2) no
  O12 H12A . 0.85(6) no