data_7050885
_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  'C50 H40 Cu N O2 P2'
_chemical_formula_weight  812.31
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a  12.2055(1)
_cell_length_b  13.5557(2)
_cell_length_c  14.4757(1)
_cell_angle_alpha  111.532(1)
_cell_angle_beta  92.833(1)
_cell_angle_gamma  109.639(1)
_cell_volume  2057.11(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.311
_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 -0.15241(5) -0.07519(4) -0.27473(4) 0.0385(2) Uani 1 1 d . . .
P1 P -0.27869(10) -0.02159(9) -0.34214(8) 0.0365(3) Uani 1 1 d . . .
P2 P -0.13487(10) -0.24634(9) -0.32869(8) 0.0356(3) Uani 1 1 d . . .
O1 O 0.0271(3) 0.0621(2) -0.19752(19) 0.0439(7) Uani 1 1 d . . .
O2 O -0.1068(2) 0.0101(2) -0.1092(2) 0.0432(7) Uani 1 1 d . . .
N1 N 0.1954(3) 0.2192(3) -0.0238(2) 0.0358(8) Uani 1 1 d . . .
C1 C -0.4331(4) -0.0982(4) -0.3414(3) 0.0411(10) Uani 1 1 d . . .
C2 C -0.4610(5) -0.1912(5) -0.3188(5) 0.0808(19) Uani 1 1 d . . .
H2A H -0.3999 -0.2128 -0.3038 0.097 Uiso 1 1 calc R . .
C3 C -0.5754(6) -0.2559(6) -0.3168(6) 0.104(3) Uani 1 1 d . . .
H3A H -0.5910 -0.3166 -0.2973 0.125 Uiso 1 1 calc R . .
C4 C -0.6651(5) -0.2261(6) -0.3450(5) 0.087(2) Uani 1 1 d . . .
H4A H -0.7433 -0.2688 -0.3465 0.104 Uiso 1 1 calc R . .
C5 C -0.6411(6) -0.1369(7) -0.3701(6) 0.096(2) Uani 1 1 d . . .
H5A H -0.7024 -0.1184 -0.3901 0.115 Uiso 1 1 calc R . .
C6 C -0.5260(5) -0.0727(6) -0.3664(5) 0.084(2) Uani 1 1 d . . .
H6A H -0.5106 -0.0090 -0.3816 0.101 Uiso 1 1 calc R . .
C7 C -0.2710(4) -0.0479(3) -0.4756(3) 0.0358(9) Uani 1 1 d . . .
C8 C -0.3643(4) -0.1290(4) -0.5552(3) 0.0456(11) Uani 1 1 d . . .
H8A H -0.4370 -0.1668 -0.5424 0.055 Uiso 1 1 calc R . .
C9 C -0.3477(5) -0.1528(4) -0.6535(3) 0.0582(13) Uani 1 1 d . . .
H9A H -0.4096 -0.2072 -0.7070 0.070 Uiso 1 1 calc R . .
C10 C -0.2410(5) -0.0973(4) -0.6731(4) 0.0607(14) Uani 1 1 d . . .
H10A H -0.2308 -0.1129 -0.7395 0.073 Uiso 1 1 calc R . .
C11 C -0.1492(5) -0.0181(4) -0.5933(4) 0.0543(12) Uani 1 1 d . . .
H11A H -0.0761 0.0191 -0.6061 0.065 Uiso 1 1 calc R . .
C12 C -0.1644(4) 0.0063(4) -0.4958(3) 0.0504(12) Uani 1 1 d . . .
H12A H -0.1017 0.0603 -0.4426 0.060 Uiso 1 1 calc R . .
C13 C -0.2600(4) 0.1300(3) -0.2850(3) 0.0379(9) Uani 1 1 d . . .
C14 C -0.2935(5) 0.1838(4) -0.3412(4) 0.0588(13) Uani 1 1 d . . .
H14A H -0.3222 0.1438 -0.4107 0.071 Uiso 1 1 calc R . .
C15 C -0.2841(5) 0.2966(4) -0.2936(4) 0.0635(14) Uani 1 1 d . . .
H15A H -0.3075 0.3320 -0.3306 0.076 Uiso 1 1 calc R . .
C16 C -0.2395(5) 0.3557(4) -0.1907(5) 0.0657(15) Uani 1 1 d . . .
H16A H -0.2336 0.4310 -0.1584 0.079 Uiso 1 1 calc R . .
C17 C -0.2034(5) 0.3042(4) -0.1349(4) 0.0646(15) Uani 1 1 d . . .
H17A H -0.1718 0.3455 -0.0660 0.078 Uiso 1 1 calc R . .
C18 C -0.2147(4) 0.1912(4) -0.1821(3) 0.0506(12) Uani 1 1 d . . .
H18A H -0.1916 0.1562 -0.1445 0.061 Uiso 1 1 calc R . .
C19 C -0.2694(4) -0.3616(4) -0.3361(3) 0.0414(10) Uani 1 1 d . . .
C20 C -0.3166(5) -0.3446(4) -0.2509(4) 0.0571(13) Uani 1 1 d . . .
H20A H -0.2790 -0.2757 -0.1945 0.069 Uiso 1 1 calc R . .
C21 C -0.4194(6) -0.4264(5) -0.2448(5) 0.0810(18) Uani 1 1 d . . .
H21A H -0.4481 -0.4143 -0.1849 0.097 Uiso 1 1 calc R . .
C22 C -0.4764(5) -0.5251(5) -0.3305(6) 0.084(2) Uani 1 1 d . . .
H22A H -0.5471 -0.5795 -0.3300 0.100 Uiso 1 1 calc R . .
C23 C -0.4305(6) -0.5444(5) -0.4160(5) 0.0797(18) Uani 1 1 d . . .
H23A H -0.4685 -0.6129 -0.4728 0.096 Uiso 1 1 calc R . .
C24 C -0.3279(5) -0.4631(4) -0.4194(4) 0.0575(13) Uani 1 1 d . . .
H24A H -0.2979 -0.4770 -0.4787 0.069 Uiso 1 1 calc R . .
C25 C -0.0942(4) -0.2929(3) -0.4538(3) 0.0385(10) Uani 1 1 d . . .
C26 C -0.1432(5) -0.2700(4) -0.5261(4) 0.0622(14) Uani 1 1 d . . .
H26A H -0.1993 -0.2368 -0.5126 0.075 Uiso 1 1 calc R . .
C27 C -0.1101(6) -0.2961(5) -0.6205(4) 0.0733(17) Uani 1 1 d . . .
H27A H -0.1444 -0.2810 -0.6699 0.088 Uiso 1 1 calc R . .
C28 C -0.0273(6) -0.3439(5) -0.6396(4) 0.0804(18) Uani 1 1 d . . .
H28A H -0.0031 -0.3594 -0.7015 0.096 Uiso 1 1 calc R . .
C29 C 0.0213(6) -0.3697(6) -0.5666(5) 0.090(2) Uani 1 1 d . . .
H29A H 0.0756 -0.4051 -0.5798 0.108 Uiso 1 1 calc R . .
C30 C -0.0127(5) -0.3419(5) -0.4761(4) 0.0656(15) Uani 1 1 d . . .
H30A H 0.0213 -0.3571 -0.4265 0.079 Uiso 1 1 calc R . .
C31 C -0.0254(4) -0.2608(3) -0.2494(3) 0.0391(10) Uani 1 1 d . . .
C32 C -0.0482(5) -0.3588(4) -0.2308(4) 0.0563(13) Uani 1 1 d . . .
H32A H -0.1217 -0.4190 -0.2592 0.068 Uiso 1 1 calc R . .
C33 C 0.0366(6) -0.3687(5) -0.1708(4) 0.0759(18) Uani 1 1 d . . .
H33A H 0.0194 -0.4338 -0.1575 0.091 Uiso 1 1 calc R . .
C34 C 0.1461(5) -0.2809(5) -0.1316(4) 0.0745(17) Uani 1 1 d . . .
H34A H 0.2043 -0.2869 -0.0923 0.089 Uiso 1 1 calc R . .
C35 C 0.1699(5) -0.1833(5) -0.1506(4) 0.0654(15) Uani 1 1 d . . .
H35A H 0.2445 -0.1245 -0.1243 0.078 Uiso 1 1 calc R . .
C36 C 0.0840(4) -0.1720(4) -0.2083(3) 0.0477(11) Uani 1 1 d . . .
H36A H 0.1002 -0.1054 -0.2190 0.057 Uiso 1 1 calc R . .
C37 C -0.0053(3) 0.0688(3) -0.1148(3) 0.0316(9) Uani 1 1 d . . .
C38 C 0.0797(3) 0.1509(3) -0.0145(3) 0.0372(9) Uani 1 1 d . . .
H38A H 0.0438 0.2022 0.0251 0.045 Uiso 1 1 calc R . .
H38B H 0.0901 0.1069 0.0226 0.045 Uiso 1 1 calc R . .
C39 C 0.2959(3) 0.1943(3) -0.0218(3) 0.0355(9) Uani 1 1 d . . .
C40 C 0.3159(4) 0.1147(4) 0.0076(4) 0.0493(11) Uani 1 1 d . . .
H40A H 0.2571 0.0671 0.0279 0.059 Uiso 1 1 calc R . .
C41 C 0.4258(5) 0.1087(5) 0.0058(5) 0.0767(18) Uani 1 1 d . . .
H41A H 0.4417 0.0567 0.0264 0.092 Uiso 1 1 calc R . .
C42 C 0.5130(5) 0.1768(5) -0.0253(5) 0.0766(17) Uani 1 1 d . . .
H42A H 0.5863 0.1699 -0.0252 0.092 Uiso 1 1 calc R . .
C43 C 0.4942(4) 0.2560(5) -0.0569(4) 0.0717(17) Uani 1 1 d . . .
H43A H 0.5526 0.2997 -0.0805 0.086 Uiso 1 1 calc R . .
C44 C 0.3837(4) 0.2684(4) -0.0522(3) 0.0469(11) Uani 1 1 d . . .
C45 C 0.3335(4) 0.3407(3) -0.0744(3) 0.0443(11) Uani 1 1 d . . .
C46 C 0.3763(6) 0.4289(4) -0.1033(4) 0.0699(16) Uani 1 1 d . . .
H46A H 0.4546 0.4541 -0.1114 0.084 Uiso 1 1 calc R . .
C47 C 0.3026(7) 0.4804(5) -0.1204(5) 0.087(2) Uani 1 1 d . . .
H47A H 0.3294 0.5379 -0.1439 0.105 Uiso 1 1 calc R . .
C48 C 0.1869(7) 0.4461(5) -0.1023(4) 0.082(2) Uani 1 1 d . . .
H48A H 0.1395 0.4847 -0.1105 0.099 Uiso 1 1 calc R . .
C49 C 0.1416(5) 0.3586(4) -0.0733(3) 0.0572(13) Uani 1 1 d . . .
H49A H 0.0637 0.3342 -0.0640 0.069 Uiso 1 1 calc R . .
C50 C 0.2177(4) 0.3076(3) -0.0583(3) 0.0431(11) Uani 1 1 d . . .
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 0.0425(3) 0.0386(3) 0.0313(3) 0.0093(2) 0.0023(2) 0.0181(3)
P1 0.0394(6) 0.0420(6) 0.0313(5) 0.0152(5) 0.0078(4) 0.0188(5)
P2 0.0408(6) 0.0347(6) 0.0301(5) 0.0110(4) 0.0056(5) 0.0158(5)
O1 0.0431(17) 0.0481(17) 0.0296(15) 0.0120(13) 0.0115(13) 0.0083(15)
O2 0.0342(17) 0.0517(17) 0.0398(16) 0.0231(14) 0.0086(13) 0.0067(15)
N1 0.034(2) 0.0360(18) 0.0326(18) 0.0154(15) 0.0076(15) 0.0067(16)
C1 0.045(3) 0.054(3) 0.034(2) 0.023(2) 0.0159(19) 0.024(2)
C2 0.047(3) 0.089(4) 0.137(6) 0.071(4) 0.030(3) 0.034(3)
C3 0.059(4) 0.103(5) 0.186(8) 0.094(6) 0.047(5) 0.032(4)
C4 0.043(3) 0.099(5) 0.115(5) 0.045(4) 0.034(3) 0.019(3)
C5 0.059(4) 0.139(6) 0.140(6) 0.094(6) 0.043(4) 0.055(4)
C6 0.051(4) 0.105(5) 0.146(6) 0.093(5) 0.035(4) 0.039(3)
C7 0.041(2) 0.041(2) 0.031(2) 0.0175(18) 0.0113(18) 0.019(2)
C8 0.051(3) 0.051(3) 0.035(2) 0.023(2) 0.015(2) 0.013(2)
C9 0.064(3) 0.064(3) 0.031(2) 0.011(2) 0.003(2) 0.016(3)
C10 0.069(4) 0.067(3) 0.042(3) 0.019(2) 0.021(3) 0.024(3)
C11 0.054(3) 0.062(3) 0.052(3) 0.028(3) 0.025(2) 0.021(3)
C12 0.044(3) 0.054(3) 0.046(3) 0.018(2) 0.007(2) 0.013(2)
C13 0.041(2) 0.040(2) 0.038(2) 0.0178(19) 0.0143(19) 0.019(2)
C14 0.064(3) 0.051(3) 0.064(3) 0.023(3) 0.007(3) 0.026(3)
C15 0.077(4) 0.055(3) 0.078(4) 0.037(3) 0.026(3) 0.035(3)
C16 0.069(4) 0.040(3) 0.093(4) 0.022(3) 0.039(3) 0.029(3)
C17 0.085(4) 0.054(3) 0.046(3) 0.003(2) 0.012(3) 0.036(3)
C18 0.063(3) 0.045(3) 0.045(3) 0.014(2) 0.010(2) 0.027(2)
C19 0.046(3) 0.040(2) 0.045(2) 0.023(2) 0.009(2) 0.017(2)
C20 0.064(3) 0.053(3) 0.053(3) 0.028(2) 0.019(3) 0.012(3)
C21 0.073(4) 0.080(4) 0.107(5) 0.057(4) 0.039(4) 0.024(4)
C22 0.054(4) 0.071(4) 0.124(6) 0.056(4) 0.011(4) 0.006(3)
C23 0.077(4) 0.058(3) 0.081(4) 0.030(3) -0.004(4) 0.001(3)
C24 0.061(3) 0.054(3) 0.048(3) 0.019(2) 0.009(2) 0.012(3)
C25 0.046(3) 0.040(2) 0.031(2) 0.0137(18) 0.0102(18) 0.018(2)
C26 0.079(4) 0.063(3) 0.044(3) 0.008(2) 0.009(3) 0.043(3)
C27 0.118(5) 0.078(4) 0.029(3) 0.013(2) 0.009(3) 0.055(4)
C28 0.106(5) 0.095(4) 0.038(3) 0.016(3) 0.026(3) 0.048(4)
C29 0.098(5) 0.117(5) 0.065(4) 0.018(4) 0.031(4) 0.071(4)
C30 0.080(4) 0.095(4) 0.045(3) 0.030(3) 0.022(3) 0.058(3)
C31 0.046(3) 0.042(2) 0.033(2) 0.0137(18) 0.0071(19) 0.022(2)
C32 0.062(3) 0.047(3) 0.060(3) 0.021(2) -0.003(3) 0.025(3)
C33 0.085(4) 0.067(4) 0.079(4) 0.027(3) -0.012(3) 0.039(3)
C34 0.079(4) 0.080(4) 0.068(4) 0.015(3) -0.010(3) 0.055(4)
C35 0.051(3) 0.068(3) 0.060(3) 0.005(3) -0.004(2) 0.029(3)
C36 0.047(3) 0.046(3) 0.048(3) 0.013(2) 0.006(2) 0.022(2)
C37 0.034(2) 0.032(2) 0.032(2) 0.0155(17) 0.0094(17) 0.0131(19)
C38 0.033(2) 0.044(2) 0.031(2) 0.0153(18) 0.0102(17) 0.0106(19)
C39 0.030(2) 0.037(2) 0.029(2) 0.0106(18) 0.0051(17) 0.0045(18)
C40 0.042(3) 0.042(2) 0.063(3) 0.022(2) 0.012(2) 0.013(2)
C41 0.052(4) 0.067(4) 0.110(5) 0.031(4) 0.007(3) 0.028(3)
C42 0.046(3) 0.085(4) 0.103(5) 0.042(4) 0.023(3) 0.027(3)
C43 0.032(3) 0.069(3) 0.080(4) 0.012(3) 0.018(3) -0.002(3)
C44 0.035(2) 0.044(2) 0.040(2) 0.008(2) 0.007(2) 0.000(2)
C45 0.050(3) 0.033(2) 0.030(2) 0.0117(18) 0.0038(19) -0.005(2)
C46 0.077(4) 0.056(3) 0.061(3) 0.030(3) 0.006(3) 0.003(3)
C47 0.121(6) 0.048(3) 0.069(4) 0.026(3) -0.005(4) 0.005(4)
C48 0.124(6) 0.050(3) 0.060(4) 0.008(3) -0.023(4) 0.039(4)
C49 0.074(4) 0.046(3) 0.047(3) 0.014(2) -0.006(2) 0.023(3)
C50 0.053(3) 0.032(2) 0.030(2) 0.0064(18) 0.000(2) 0.007(2)
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 O2 2.189(3) . ?
Cu1 P1 2.2317(11) . ?
Cu1 O1 2.237(3) . ?
Cu1 P2 2.2492(11) . ?
Cu1 C37 2.512(4) . ?
P1 C1 1.823(5) . ?
P1 C13 1.837(4) . ?
P1 C7 1.845(4) . ?
P2 C19 1.812(4) . ?
P2 C31 1.826(4) . ?
P2 C25 1.840(4) . ?
O1 C37 1.261(4) . ?
O2 C37 1.253(4) . ?
N1 C39 1.380(5) . ?
N1 C50 1.411(5) . ?
N1 C38 1.450(5) . ?
C1 C2 1.356(7) . ?
C1 C6 1.361(7) . ?
C2 C3 1.385(8) . ?
C2 H2A 0.9300 . ?
C3 C4 1.379(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.332(8) . ?
C4 H4A 0.9300 . ?
C5 C6 1.367(8) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C12 1.369(6) . ?
C7 C8 1.390(6) . ?
C8 C9 1.380(6) . ?
C8 H8A 0.9300 . ?
C9 C10 1.370(7) . ?
C9 H9A 0.9300 . ?
C10 C11 1.377(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.364(6) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C18 1.383(6) . ?
C13 C14 1.402(6) . ?
C14 C15 1.388(7) . ?
C14 H14A 0.9300 . ?
C15 C16 1.382(7) . ?
C15 H15A 0.9300 . ?
C16 C17 1.383(7) . ?
C16 H16A 0.9300 . ?
C17 C18 1.383(6) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C20 1.362(6) . ?
C19 C24 1.376(6) . ?
C20 C21 1.400(7) . ?
C20 H20A 0.9300 . ?
C21 C22 1.372(9) . ?
C21 H21A 0.9300 . ?
C22 C23 1.358(9) . ?
C22 H22A 0.9300 . ?
C23 C24 1.379(7) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C26 1.360(6) . ?
C25 C30 1.363(6) . ?
C26 C27 1.396(7) . ?
C26 H26A 0.9300 . ?
C27 C28 1.362(8) . ?
C27 H27A 0.9300 . ?
C28 C29 1.391(8) . ?
C28 H28A 0.9300 . ?
C29 C30 1.352(7) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C36 1.379(6) . ?
C31 C32 1.391(6) . ?
C32 C33 1.390(7) . ?
C32 H32A 0.9300 . ?
C33 C34 1.373(8) . ?
C33 H33A 0.9300 . ?
C34 C35 1.389(7) . ?
C34 H34A 0.9300 . ?
C35 C36 1.391(6) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 C38 1.520(5) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.381(6) . ?
C39 C44 1.413(6) . ?
C40 C41 1.373(7) . ?
C40 H40A 0.9300 . ?
C41 C42 1.370(8) . ?
C41 H41A 0.9300 . ?
C42 C43 1.389(8) . ?
C42 H42A 0.9300 . ?
C43 C44 1.415(7) . ?
C43 H43A 0.9300 . ?
C44 C45 1.435(7) . ?
C45 C46 1.359(6) . ?
C45 C50 1.392(6) . ?
C46 C47 1.372(9) . ?
C46 H46A 0.9300 . ?
C47 C48 1.402(9) . ?
C47 H47A 0.9300 . ?
C48 C49 1.355(7) . ?
C48 H48A 0.9300 . ?
C49 C50 1.382(6) . ?
C49 H49A 0.9300 . ?