data_7050882
_journal_name_full  'New Journal of Chemistry'
_journal_year       2002
loop_
_publ_author_name
'Tian, Yu-Peng'
'Zhang, Xun-Jun'
'Fun, Hoong-Kun'
'Xu, Zhi-Qiang'
'Usman, Anwar'
'Chantrapomma, Suchada'
'Thompson, Laurence K.'
'Li, Sheng-Li'
'Ma, Wen'
'Zhang, Ming-Liang'
'Jiang, Min-Hua'
_publ_section_title
;
Structural Diversity and Properties of a Series of
Dinuclear and Mononuclear Copper (II) and Copper (I) Carboxylato Complexes
;
_chemical_formula_sum   'C68 H72 Cu2 N8 O12'
_chemical_formula_weight  1320.42
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
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'
_cell_length_a  10.15160(10)
_cell_length_b  13.3088(2)
_cell_length_c  24.2596(2)
_cell_angle_alpha  90.00
_cell_angle_beta  96.1080(10)
_cell_angle_gamma  90.00
_cell_volume  3259.00(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.346
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_type_symbol
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.37006(4) 0.51530(3) 0.490077(18) 0.03899(17) Uani 1 1 d . . .
O1 O 0.1677(3) 0.5540(3) 0.47073(15) 0.0705(10) Uani 1 1 d . . .
O2 O 0.4066(3) 0.5137(2) 0.41194(11) 0.0567(7) Uani 1 1 d . . .
O3 O 0.3537(2) 0.36837(19) 0.48848(12) 0.0572(7) Uani 1 1 d . . .
O4 O 0.3746(3) 0.5091(2) 0.57127(11) 0.0578(7) Uani 1 1 d . . .
O5 O 0.4277(2) 0.65784(18) 0.49550(12) 0.0573(7) Uani 1 1 d . . .
O6 O 1.1677(5) 0.5677(5) 0.6881(2) 0.145(2) Uani 1 1 d . . .
N1 N 0.5792(3) 0.5225(3) 0.70001(13) 0.0540(8) Uani 1 1 d . A .
N2 N 0.4635(3) 0.8625(2) 0.48703(14) 0.0530(8) Uani 1 1 d . A .
N3 N 0.0275(4) 0.6612(3) 0.42368(17) 0.0744(11) Uani 1 1 d . . .
N4 N 1.0293(4) 0.6558(4) 0.6240(2) 0.0871(13) Uani 1 1 d . . .
C1 C 0.4796(4) 0.4968(3) 0.60280(16) 0.0464(9) Uani 1 1 d . . .
C2 C 0.4635(4) 0.4903(3) 0.66412(16) 0.0584(11) Uani 1 1 d . . .
H2A H 0.3886 0.5315 0.6717 0.070 Uiso 1 1 calc R A .
H2B H 0.4433 0.4214 0.6731 0.070 Uiso 1 1 calc R . .
C3 C 0.6845(4) 0.4621(3) 0.72193(16) 0.0556(10) Uani 1 1 d . . .
C4 C 0.6996(5) 0.3592(4) 0.7188(2) 0.0770(13) Uani 1 1 d . A .
H4A H 0.6352 0.3193 0.6994 0.092 Uiso 1 1 calc R . .
C5 C 0.8141(6) 0.3176(5) 0.7455(2) 0.0980(18) Uani 1 1 d . . .
H5A H 0.8261 0.2484 0.7443 0.118 Uiso 1 1 calc R A .
C6 C 0.9116(6) 0.3767(6) 0.7740(2) 0.0977(19) Uani 1 1 d . A .
H6A H 0.9867 0.3464 0.7921 0.117 Uiso 1 1 calc R . .
C7 C 0.8985(5) 0.4797(5) 0.7760(2) 0.0810(15) Uani 1 1 d . . .
H7A H 0.9648 0.5191 0.7945 0.097 Uiso 1 1 calc R A .
C8 C 0.7832(4) 0.5241(4) 0.74946(17) 0.0613(11) Uani 1 1 d . A .
C9 C 0.7363(4) 0.6264(4) 0.74256(16) 0.0591(11) Uani 1 1 d . . .
C10 C 0.7893(5) 0.7203(4) 0.7592(2) 0.0803(14) Uani 1 1 d . A .
H10A H 0.8720 0.7247 0.7796 0.096 Uiso 1 1 calc R . .
C11 C 0.7181(6) 0.8052(5) 0.7450(2) 0.0943(17) Uani 1 1 d . . .
H11A H 0.7524 0.8675 0.7564 0.113 Uiso 1 1 calc R A .
C12 C 0.5956(5) 0.8000(4) 0.7140(2) 0.0827(14) Uani 1 1 d . A .
H12A H 0.5498 0.8591 0.7047 0.099 Uiso 1 1 calc R . .
C13 C 0.5396(5) 0.7093(4) 0.69670(19) 0.0704(12) Uani 1 1 d . . .
H13A H 0.4571 0.7066 0.6761 0.084 Uiso 1 1 calc R A .
C14 C 0.6113(4) 0.6216(3) 0.71118(15) 0.0544(10) Uani 1 1 d . A .
C15 C 0.5451(4) 0.6866(3) 0.50309(16) 0.0499(9) Uani 1 1 d . . .
C16 C 0.5741(4) 0.7989(3) 0.5037(2) 0.0787(15) Uani 1 1 d . . .
H16A H 0.6097 0.8177 0.5410 0.094 Uiso 1 1 calc R A .
H16B H 0.6423 0.8117 0.4795 0.094 Uiso 1 1 calc R . .
C17 C 0.4169(5) 0.8844(3) 0.43233(18) 0.0614(11) Uani 1 1 d . . .
C18 C 0.4731(8) 0.8548(5) 0.3840(3) 0.126(3) Uani 1 1 d . A .
H18A H 0.4760 0.7820 0.3825 0.151 Uiso 1 1 calc R . .
H18B H 0.5635 0.8794 0.3860 0.151 Uiso 1 1 calc R . .
C19 C 0.3958(11) 0.8942(7) 0.3314(3) 0.142(4) Uani 1 1 d . . .
H19A H 0.4220 0.8797 0.2967 0.171 Uiso 1 1 calc R A .
C20 C 0.2849(13) 0.9526(8) 0.3369(4) 0.160(5) Uani 1 1 d . A .
H20A H 0.2401 0.9761 0.3039 0.192 Uiso 1 1 calc R . .
C21 C 0.2344(8) 0.9795(5) 0.3827(3) 0.119(3) Uani 1 1 d . . .
H21A H 0.1585 1.0188 0.3819 0.142 Uiso 1 1 calc R A .
C22 C 0.3023(5) 0.9452(3) 0.4328(2) 0.0727(14) Uani 1 1 d . A .
C23 C 0.2798(4) 0.9563(3) 0.4893(2) 0.0671(13) Uani 1 1 d . . .
C24 C 0.1822(6) 1.0073(4) 0.5183(4) 0.105(2) Uani 1 1 d . A .
H24A H 0.1827 1.0780 0.5085 0.126 Uiso 1 1 calc R . .
H24B H 0.0954 0.9809 0.5051 0.126 Uiso 1 1 calc R . .
C25 C 0.2001(8) 0.9990(5) 0.5768(4) 0.106(2) Uani 1 1 d . . .
H25A H 0.1398 1.0313 0.5970 0.127 Uiso 1 1 calc R A .
C26 C 0.3000(9) 0.9469(5) 0.6049(3) 0.119(2) Uani 1 1 d . A .
H26A H 0.3059 0.9446 0.6434 0.143 Uiso 1 1 calc R . .
C27 C 0.3884(6) 0.8998(4) 0.5794(2) 0.0874(16) Uani 1 1 d . . .
H27A H 0.4559 0.8637 0.5994 0.105 Uiso 1 1 calc R A .
C28 C 0.3803(4) 0.9043(3) 0.52068(18) 0.0540(10) Uani 1 1 d . A .
C29A C 0.1462(6) 0.6344(5) 0.4419(3) 0.063(2) Uani 0.629(11) 1 d PD A 1
H29A H 0.2174 0.6740 0.4341 0.075 Uiso 0.629(11) 1 calc PR A 1
C29B C 0.0777(11) 0.5507(11) 0.4653(6) 0.139(11) Uani 0.371(11) 1 d PD A 2
H29B H 0.0232 0.5018 0.4783 0.167 Uiso 0.371(11) 1 calc PR A 2
C30 C -0.0991(6) 0.6279(8) 0.4212(5) 0.223(6) Uani 1 1 d D A .
H30A H -0.1026 0.5694 0.4442 0.335 Uiso 1 1 calc R . .
H30B H -0.1303 0.6111 0.3836 0.335 Uiso 1 1 calc R . .
H30C H -0.1542 0.6796 0.4342 0.335 Uiso 1 1 calc R . .
C31 C 0.0322(10) 0.7495(8) 0.3890(6) 0.305(8) Uani 1 1 d D A .
H31A H 0.1218 0.7733 0.3906 0.458 Uiso 1 1 calc R . .
H31B H -0.0230 0.8011 0.4020 0.458 Uiso 1 1 calc R . .
H31C H 0.0009 0.7325 0.3514 0.458 Uiso 1 1 calc R . .
C32 C 1.0576(8) 0.5870(6) 0.6674(3) 0.121(2) Uani 1 1 d . . .
H32A H 0.9869 0.5543 0.6810 0.145 Uiso 1 1 calc R . .
C33 C 1.1413(7) 0.7009(6) 0.6067(3) 0.144(3) Uani 1 1 d . . .
H33A H 1.2192 0.6712 0.6260 0.216 Uiso 1 1 calc R . .
H33B H 1.1400 0.7716 0.6147 0.216 Uiso 1 1 calc R . .
H33C H 1.1420 0.6912 0.5675 0.216 Uiso 1 1 calc R . .
C34 C 0.8975(6) 0.6756(7) 0.6071(3) 0.158(3) Uani 1 1 d . . .
H34A H 0.8426 0.6322 0.6265 0.237 Uiso 1 1 calc R . .
H34B H 0.8802 0.6639 0.5679 0.237 Uiso 1 1 calc R . .
H34C H 0.8783 0.7444 0.6151 0.237 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0322(2) 0.0376(3) 0.0450(3) 0.00602(18) -0.00580(17) -0.00203(17)
O1 0.0324(14) 0.079(2) 0.097(3) 0.0154(19) -0.0068(16) 0.0052(15)
O2 0.0458(15) 0.0766(19) 0.0465(15) 0.0093(13) -0.0009(12) 0.0017(13)
O3 0.0452(14) 0.0388(15) 0.084(2) 0.0060(13) -0.0086(14) -0.0050(11)
O4 0.0472(15) 0.079(2) 0.0462(15) 0.0067(13) -0.0022(13) -0.0010(13)
O5 0.0402(13) 0.0380(14) 0.090(2) 0.0043(13) -0.0089(13) -0.0053(11)
O6 0.088(3) 0.227(6) 0.116(4) -0.008(4) -0.009(3) 0.039(4)
N1 0.0504(18) 0.068(2) 0.0418(18) 0.0045(15) -0.0033(15) -0.0012(16)
N2 0.0545(18) 0.0357(17) 0.067(2) 0.0050(15) -0.0031(16) -0.0002(14)
N3 0.058(2) 0.084(3) 0.076(3) 0.018(2) -0.0150(19) 0.009(2)
N4 0.071(3) 0.107(4) 0.082(3) -0.028(3) 0.000(2) -0.004(3)
C1 0.047(2) 0.044(2) 0.046(2) 0.0040(15) -0.0018(17) -0.0068(15)
C2 0.049(2) 0.079(3) 0.046(2) 0.008(2) -0.0010(18) -0.0115(19)
C3 0.056(2) 0.071(3) 0.040(2) 0.0108(19) 0.0039(18) 0.003(2)
C4 0.085(3) 0.078(3) 0.068(3) 0.008(2) 0.005(3) 0.008(3)
C5 0.109(4) 0.091(4) 0.095(4) 0.023(3) 0.014(4) 0.034(4)
C6 0.083(4) 0.127(5) 0.084(4) 0.036(4) 0.010(3) 0.040(4)
C7 0.059(3) 0.121(5) 0.062(3) 0.020(3) 0.003(2) 0.009(3)
C8 0.052(2) 0.088(3) 0.043(2) 0.010(2) 0.0024(19) -0.002(2)
C9 0.055(2) 0.080(3) 0.042(2) 0.004(2) 0.0000(19) -0.006(2)
C10 0.077(3) 0.092(4) 0.069(3) -0.003(3) -0.007(3) -0.018(3)
C11 0.117(5) 0.082(4) 0.084(4) -0.014(3) 0.013(4) -0.016(4)
C12 0.096(4) 0.070(3) 0.083(4) -0.004(3) 0.010(3) 0.010(3)
C13 0.069(3) 0.086(4) 0.056(3) 0.011(2) 0.005(2) 0.011(3)
C14 0.054(2) 0.071(3) 0.038(2) 0.0032(19) 0.0077(18) -0.002(2)
C15 0.0477(19) 0.0377(19) 0.062(3) 0.0052(17) -0.0049(18) -0.0045(17)
C16 0.055(2) 0.042(2) 0.134(5) 0.003(3) -0.014(3) -0.006(2)
C17 0.084(3) 0.042(2) 0.058(3) 0.0000(19) 0.009(2) -0.023(2)
C18 0.198(7) 0.083(4) 0.107(5) -0.022(4) 0.058(5) -0.074(5)
C19 0.240(11) 0.123(7) 0.072(5) -0.031(5) 0.053(6) -0.099(7)
C20 0.269(15) 0.131(8) 0.078(6) 0.015(5) 0.006(7) -0.097(8)
C21 0.137(6) 0.088(4) 0.117(6) 0.041(4) -0.053(5) -0.039(4)
C22 0.074(3) 0.045(2) 0.091(4) 0.024(2) -0.027(3) -0.020(2)
C23 0.052(2) 0.042(2) 0.106(4) -0.002(2) 0.006(3) -0.0078(19)
C24 0.072(3) 0.060(3) 0.183(8) 0.011(4) 0.015(4) -0.021(3)
C25 0.106(5) 0.084(4) 0.135(7) -0.018(4) 0.057(5) -0.009(3)
C26 0.146(7) 0.098(5) 0.120(6) -0.020(5) 0.043(5) -0.029(5)
C27 0.115(4) 0.066(3) 0.083(4) -0.010(3) 0.018(3) -0.031(3)
C28 0.059(2) 0.040(2) 0.061(3) 0.0001(18) 0.000(2) -0.0199(18)
C29A 0.035(3) 0.067(5) 0.081(5) 0.028(4) -0.013(3) 0.001(3)
C29B 0.20(2) 0.142(16) 0.097(13) -0.053(12) 0.101(15) -0.130(17)
C30 0.078(5) 0.285(14) 0.312(14) -0.080(11) 0.046(6) -0.080(7)
C31 0.360(19) 0.260(15) 0.293(16) 0.107(13) 0.022(14) -0.156(13)
C32 0.117(6) 0.159(7) 0.092(5) -0.010(5) 0.034(5) -0.010(5)
C33 0.132(6) 0.138(7) 0.166(8) -0.035(5) 0.033(5) -0.036(5)
C34 0.085(4) 0.210(9) 0.168(8) -0.057(7) -0.041(5) 0.023(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O3 1.963(2) . ?
Cu1 O4 1.967(3) . ?
Cu1 O2 1.970(3) . ?
Cu1 O5 1.986(2) . ?
Cu1 O1 2.121(3) . ?
Cu1 Cu1 2.6622(8) 3_666 ?
O1 C29B 0.910(11) . ?
O1 C29A 1.284(6) . ?
O2 C1 1.254(5) 3_666 ?
O3 C15 1.260(4) 3_666 ?
O4 C1 1.255(4) . ?
O5 C15 1.247(4) . ?
O6 C32 1.203(8) . ?
N1 C14 1.379(5) . ?
N1 C3 1.396(5) . ?
N1 C2 1.450(5) . ?
N2 C28 1.355(5) . ?
N2 C17 1.391(5) . ?
N2 C16 1.430(5) . ?
N3 C29A 1.289(6) . ?
N3 C30 1.355(7) . ?
N3 C31 1.449(8) . ?
N3 C29B 1.826(12) . ?
N4 C34 1.382(7) . ?
N4 C33 1.390(7) . ?
N4 C32 1.400(8) . ?
C1 O2 1.254(5) 3_666 ?
C1 C2 1.516(5) . ?
C3 C4 1.382(7) . ?
C3 C8 1.410(6) . ?
C4 C5 1.384(7) . ?
C5 C6 1.390(8) . ?
C6 C7 1.378(8) . ?
C7 C8 1.404(6) . ?
C8 C9 1.446(6) . ?
C9 C10 1.403(7) . ?
C9 C14 1.410(5) . ?
C10 C11 1.365(7) . ?
C11 C12 1.384(7) . ?
C12 C13 1.380(7) . ?
C13 C14 1.400(6) . ?
C15 O3 1.260(4) 3_666 ?
C15 C16 1.524(5) . ?
C17 C18 1.413(7) . ?
C17 C22 1.418(7) . ?
C18 C19 1.519(11) . ?
C19 C20 1.386(13) . ?
C20 C21 1.322(12) . ?
C21 C22 1.408(7) . ?
C22 C23 1.421(7) . ?
C23 C28 1.390(6) . ?
C23 C24 1.444(8) . ?
C24 C25 1.416(10) . ?
C25 C26 1.352(11) . ?
C26 C27 1.304(8) . ?
C27 C28 1.419(7) . ?