#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/7/7051267.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_7051267
_journal_name_full  'New Journal of Chemistry'
_journal_year      2000
_publ_section_title
;
Syntheses and Structures of a Range of Metal Complexes with the
Ligand cis,cis-1,3,5-(E,E)-tri(phenylpropenylideneamino)cyclohexane
;
loop_
_publ_author_name
 'Greener, Bryan'
 'Foxon, Simon P'
 'Walton, Paul H'
_chemical_name_common
'[Cu(Ph-protach)(SO4)(0.5CH3OH)], (1)'
_chemical_melting_point  '549-549.5 K'
_chemical_formula_moiety
'C33 H33 Cu N3 2+, O4 S 2-, C1.5 H6 O1.5'
_chemical_formula_sum  'C34.50 H39 Cu N3 O5.5 S'
_chemical_formula_weight  679.29
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
_cell_length_a  14.056(5)
_cell_length_b  17.494(3)
_cell_length_c  14.397(4)
_cell_angle_alpha  90.00
_cell_angle_beta  109.49(2)
_cell_angle_gamma  90.00
_cell_volume  3337.3(15)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.352
_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
Cu Cu 0.69259(4) 0.38745(3) 0.71113(4) 0.05234(19) Uani 1 1 d . . .
S1 S 0.57076(10) 0.26144(9) 0.62493(9) 0.0740(4) Uani 1 1 d . . .
O1 O 0.9057(7) 0.3995(4) 0.1366(7) 0.200(3) Uani 1 1 d . . .
H1 H 0.9629 0.3816 0.1532 0.300 Uiso 1 1 calc R . .
O4 O 0.6764(2) 0.2796(2) 0.6678(2) 0.0734(10) Uani 1 1 d . A .
O5 O 0.5231(3) 0.2425(3) 0.6954(3) 0.1002(14) Uani 1 1 d . A .
O2 O 0.5545(4) 0.3565(4) 0.6247(4) 0.0547(15) Uani 0.50 1 d P A 1
O3 O 0.5399(6) 0.2390(5) 0.5309(5) 0.074(2) Uani 0.50 1 d P A 1
O6 O 0.5048(5) 0.2941(5) 0.5364(5) 0.0641(18) Uani 0.50 1 d P A 2
O7 O 0.5836(7) 0.1745(5) 0.5884(7) 0.116(3) Uani 0.50 1 d P A 2
O8 O 0.5503(5) 0.4243(4) 0.6121(5) 0.0609(16) Uani 0.50 1 d P A 2
H8 H 0.4974 0.3904 0.6055 0.073 Uiso 0.50 1 calc PR A 2
C35 C 0.5214(9) 0.4945(6) 0.5524(8) 0.085(3) Uani 0.50 1 d P A 2
H35A H 0.4505 0.4931 0.5157 0.128 Uiso 0.50 1 calc PR A 2
H35B H 0.5588 0.4977 0.5077 0.128 Uiso 0.50 1 calc PR A 2
H35C H 0.5360 0.5383 0.5950 0.128 Uiso 0.50 1 calc PR A 2
N1 N 0.7688(3) 0.4364(2) 0.6161(2) 0.0514(9) Uani 1 1 d . A .
N2 N 0.6848(3) 0.4846(2) 0.7807(3) 0.0541(9) Uani 1 1 d . A .
N3 N 0.8175(2) 0.3679(2) 0.8263(3) 0.0471(9) Uani 1 1 d . A .
C1 C 0.8488(3) 0.4894(3) 0.6733(3) 0.0540(11) Uani 1 1 d . . .
H1A H 0.8818 0.5108 0.6289 0.065 Uiso 1 1 calc R A .
C2 C 0.8032(4) 0.5553(3) 0.7144(3) 0.0602(12) Uani 1 1 d . A .
H2A H 0.8514 0.5970 0.7314 0.072 Uiso 1 1 calc R . .
H2B H 0.7435 0.5734 0.6628 0.072 Uiso 1 1 calc R . .
C3 C 0.7742(3) 0.5356(2) 0.8049(3) 0.0546(11) Uani 1 1 d . . .
H3 H 0.7578 0.5832 0.8320 0.066 Uiso 1 1 calc R A .
C4 C 0.8621(3) 0.4981(3) 0.8833(3) 0.0554(12) Uani 1 1 d . A .
H4A H 0.8417 0.4851 0.9394 0.066 Uiso 1 1 calc R . .
H4B H 0.9173 0.5344 0.9054 0.066 Uiso 1 1 calc R . .
C5 C 0.8991(3) 0.4259(3) 0.8460(3) 0.0508(11) Uani 1 1 d . . .
H5 H 0.9590 0.4066 0.8979 0.061 Uiso 1 1 calc R A .
C6 C 0.9278(3) 0.4447(3) 0.7547(3) 0.0563(12) Uani 1 1 d . A .
H6A H 0.9414 0.3971 0.7269 0.068 Uiso 1 1 calc R . .
H6B H 0.9899 0.4740 0.7756 0.068 Uiso 1 1 calc R . .
C7 C 0.7551(3) 0.4299(3) 0.5243(3) 0.0549(11) Uani 1 1 d . . .
H7 H 0.7987 0.4565 0.4995 0.066 Uiso 1 1 calc R A .
C8 C 0.6774(3) 0.3847(3) 0.4562(3) 0.0565(11) Uani 1 1 d . A .
H8 H 0.6365 0.3543 0.4801 0.068 Uiso 1 1 calc R . .
C9 C 0.6622(4) 0.3850(3) 0.3601(3) 0.0626(12) Uani 1 1 d . . .
H9 H 0.7079 0.4131 0.3396 0.075 Uiso 1 1 calc R A .
C10 C 0.5813(4) 0.3460(3) 0.2823(3) 0.0558(11) Uani 1 1 d . A .
C11 C 0.5895(4) 0.3369(3) 0.1889(4) 0.0737(15) Uani 1 1 d . . .
H11 H 0.6474 0.3539 0.1776 0.088 Uiso 1 1 calc R A .
C12 C 0.5139(6) 0.3033(4) 0.1135(4) 0.0917(19) Uani 1 1 d . A .
H12 H 0.5206 0.2979 0.0517 0.110 Uiso 1 1 calc R . .
C13 C 0.4286(6) 0.2779(4) 0.1295(4) 0.098(2) Uani 1 1 d . . .
H13 H 0.3778 0.2543 0.0790 0.117 Uiso 1 1 calc R A .
C14 C 0.4181(5) 0.2874(3) 0.2205(4) 0.0850(17) Uani 1 1 d . A .
H14 H 0.3594 0.2711 0.2306 0.102 Uiso 1 1 calc R . .
C15 C 0.4941(4) 0.3210(3) 0.2968(4) 0.0676(13) Uani 1 1 d . . .
H15 H 0.4865 0.3267 0.3582 0.081 Uiso 1 1 calc R A .
C16 C 0.6164(4) 0.4995(3) 0.8194(3) 0.0597(12) Uani 1 1 d . . .
H16 H 0.6197 0.5462 0.8513 0.072 Uiso 1 1 calc R A .
C17 C 0.5352(3) 0.4482(3) 0.8164(3) 0.0568(11) Uani 1 1 d . A .
H17 H 0.5274 0.4032 0.7801 0.068 Uiso 1 1 calc R . .
C18 C 0.4709(3) 0.4637(3) 0.8644(3) 0.0569(12) Uani 1 1 d . . .
H18 H 0.4790 0.5106 0.8963 0.068 Uiso 1 1 calc R A .
C19 C 0.3894(3) 0.4153(3) 0.8724(3) 0.0541(11) Uani 1 1 d . A .
C20 C 0.3198(4) 0.4453(3) 0.9123(4) 0.0667(13) Uani 1 1 d . . .
H20 H 0.3261 0.4957 0.9341 0.080 Uiso 1 1 calc R A .
C21 C 0.2407(4) 0.4005(4) 0.9200(4) 0.0773(16) Uani 1 1 d . A .
H21 H 0.1951 0.4212 0.9474 0.093 Uiso 1 1 calc R . .
C22 C 0.2296(4) 0.3276(4) 0.8879(4) 0.0762(16) Uani 1 1 d . . .
H22 H 0.1763 0.2982 0.8929 0.091 Uiso 1 1 calc R A .
C23 C 0.2969(4) 0.2966(3) 0.8480(4) 0.0720(14) Uani 1 1 d . A .
H23 H 0.2889 0.2462 0.8259 0.086 Uiso 1 1 calc R . .
C24 C 0.3762(4) 0.3393(3) 0.8403(3) 0.0597(12) Uani 1 1 d . . .
H24 H 0.4215 0.3175 0.8135 0.072 Uiso 1 1 calc R A .
C25 C 0.8271(3) 0.3179(3) 0.8927(3) 0.0517(11) Uani 1 1 d . . .
H25 H 0.8896 0.3142 0.9421 0.062 Uiso 1 1 calc R A .
C26 C 0.7487(3) 0.2663(3) 0.8977(3) 0.0542(11) Uani 1 1 d . A .
H26 H 0.6876 0.2641 0.8461 0.065 Uiso 1 1 calc R . .
C27 C 0.7639(4) 0.2219(3) 0.9763(3) 0.0601(12) Uani 1 1 d . . .
H27 H 0.8292 0.2215 1.0212 0.072 Uiso 1 1 calc R A .
C28 C 0.6909(4) 0.1738(3) 1.0007(3) 0.0575(12) Uani 1 1 d . A .
C29 C 0.7218(5) 0.1334(3) 1.0888(4) 0.0821(17) Uani 1 1 d . . .
H29 H 0.7893 0.1346 1.1285 0.099 Uiso 1 1 calc R A .
C30 C 0.6535(6) 0.0915(4) 1.1179(5) 0.099(2) Uani 1 1 d . A .
H30 H 0.6745 0.0661 1.1781 0.118 Uiso 1 1 calc R . .
C31 C 0.5561(6) 0.0872(4) 1.0589(5) 0.092(2) Uani 1 1 d . . .
H31 H 0.5105 0.0584 1.0785 0.111 Uiso 1 1 calc R A .
C32 C 0.5238(4) 0.1251(3) 0.9703(5) 0.0757(16) Uani 1 1 d . A .
H32 H 0.4566 0.1217 0.9302 0.091 Uiso 1 1 calc R . .
C33 C 0.5904(4) 0.1682(3) 0.9406(4) 0.0632(13) Uani 1 1 d . . .
H33 H 0.5683 0.1935 0.8803 0.076 Uiso 1 1 calc R A .
C34 C 0.8578(8) 0.3707(8) 0.1908(10) 0.221(7) Uani 1 1 d . . .
H34A H 0.8510 0.3165 0.1802 0.331 Uiso 1 1 calc R . .
H34B H 0.7920 0.3935 0.1736 0.331 Uiso 1 1 calc R . .
H34C H 0.8947 0.3806 0.2589 0.331 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
Cu 0.0415(3) 0.0707(4) 0.0453(3) -0.0118(3) 0.0150(2) -0.0156(3)
S1 0.0494(7) 0.1108(12) 0.0537(7) 0.0138(8) 0.0064(6) -0.0152(7)
O1 0.223(9) 0.085(4) 0.244(9) -0.008(5) 0.013(7) 0.009(5)
O4 0.0493(19) 0.098(3) 0.071(2) -0.035(2) 0.0175(16) -0.0257(18)
O5 0.081(3) 0.141(4) 0.076(2) 0.012(3) 0.023(2) -0.046(3)
O2 0.037(3) 0.062(4) 0.059(4) -0.008(3) 0.006(3) -0.004(3)
O3 0.075(5) 0.079(6) 0.055(4) -0.021(4) 0.003(4) -0.026(5)
O6 0.048(4) 0.074(5) 0.056(4) 0.011(4) 0.000(3) -0.003(4)
O7 0.119(7) 0.054(5) 0.124(7) -0.028(5) -0.028(6) -0.002(5)
O8 0.046(4) 0.063(5) 0.066(4) -0.011(4) 0.008(3) 0.004(3)
C35 0.087(8) 0.058(7) 0.093(8) 0.002(6) 0.007(6) 0.028(6)
N1 0.045(2) 0.064(2) 0.045(2) -0.0050(18) 0.0160(16) -0.0069(18)
N2 0.049(2) 0.065(2) 0.051(2) 0.0021(18) 0.0204(17) 0.0024(19)
N3 0.041(2) 0.049(2) 0.051(2) -0.0026(17) 0.0145(16) -0.0048(16)
C1 0.052(3) 0.062(3) 0.053(3) 0.000(2) 0.026(2) -0.014(2)
C2 0.065(3) 0.055(3) 0.062(3) 0.003(2) 0.023(2) -0.012(2)
C3 0.062(3) 0.044(3) 0.065(3) -0.009(2) 0.030(2) -0.008(2)
C4 0.055(3) 0.056(3) 0.052(3) -0.012(2) 0.013(2) -0.018(2)
C5 0.037(2) 0.058(3) 0.052(3) -0.003(2) 0.0067(19) -0.013(2)
C6 0.044(3) 0.065(3) 0.062(3) -0.009(2) 0.020(2) -0.014(2)
C7 0.049(3) 0.069(3) 0.050(3) -0.001(2) 0.021(2) -0.003(2)
C8 0.051(3) 0.072(3) 0.048(2) 0.004(2) 0.019(2) 0.004(2)
C9 0.060(3) 0.080(3) 0.054(3) 0.002(3) 0.027(2) 0.001(3)
C10 0.063(3) 0.058(3) 0.045(2) 0.001(2) 0.016(2) 0.007(2)
C11 0.091(4) 0.079(4) 0.053(3) -0.002(3) 0.027(3) 0.013(3)
C12 0.133(6) 0.082(4) 0.051(3) -0.011(3) 0.018(4) 0.007(4)
C13 0.122(6) 0.080(4) 0.060(4) -0.006(3) -0.013(4) -0.004(4)
C14 0.082(4) 0.080(4) 0.077(4) 0.018(3) 0.005(3) -0.017(3)
C15 0.077(4) 0.065(3) 0.053(3) 0.007(2) 0.012(3) -0.003(3)
C16 0.065(3) 0.057(3) 0.062(3) 0.005(2) 0.027(2) 0.007(2)
C17 0.056(3) 0.059(3) 0.060(3) 0.002(2) 0.027(2) 0.000(2)
C18 0.057(3) 0.057(3) 0.060(3) -0.001(2) 0.025(2) 0.005(2)
C19 0.050(3) 0.067(3) 0.048(2) 0.003(2) 0.020(2) 0.011(2)
C20 0.060(3) 0.077(4) 0.071(3) -0.018(3) 0.032(3) 0.000(3)
C21 0.068(3) 0.099(5) 0.079(4) -0.022(3) 0.044(3) -0.005(3)
C22 0.063(3) 0.102(5) 0.072(3) -0.014(3) 0.032(3) -0.019(3)
C23 0.072(4) 0.071(4) 0.077(4) -0.010(3) 0.031(3) -0.007(3)
C24 0.057(3) 0.070(3) 0.057(3) -0.004(2) 0.025(2) 0.005(2)
C25 0.042(2) 0.058(3) 0.052(3) 0.000(2) 0.0100(19) -0.002(2)
C26 0.052(3) 0.058(3) 0.053(3) -0.001(2) 0.018(2) -0.010(2)
C27 0.059(3) 0.060(3) 0.059(3) 0.001(2) 0.017(2) -0.005(2)
C28 0.072(3) 0.058(3) 0.045(2) -0.003(2) 0.024(2) -0.007(2)
C29 0.102(4) 0.082(4) 0.060(3) 0.003(3) 0.024(3) -0.022(3)
C30 0.143(6) 0.098(5) 0.066(4) 0.006(3) 0.050(4) -0.027(5)
C31 0.119(6) 0.092(5) 0.096(5) -0.015(4) 0.076(5) -0.033(4)
C32 0.074(4) 0.077(4) 0.091(4) -0.013(3) 0.047(3) -0.015(3)
C33 0.063(3) 0.071(3) 0.062(3) -0.005(3) 0.029(3) -0.005(3)
C34 0.134(8) 0.315(18) 0.289(15) -0.093(13) 0.171(10) -0.038(9)
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
Cu O4 1.976(4) . ?
Cu N2 1.994(4) . ?
Cu O2 1.999(5) . ?
Cu N3 2.001(3) . ?
Cu O8 2.132(6) . ?
Cu N1 2.175(3) . ?
S1 O3 1.335(6) . ?
S1 O6 1.422(6) . ?
S1 O5 1.428(4) . ?
S1 O4 1.441(3) . ?
S1 O7 1.639(8) . ?
S1 O2 1.679(7) . ?
O1 C34 1.291(11) . ?
O8 C35 1.476(12) . ?
N1 C7 1.276(5) . ?
N1 C1 1.477(5) . ?
N2 C16 1.288(5) . ?
N2 C3 1.484(5) . ?
N3 C25 1.270(5) . ?
N3 C5 1.486(5) . ?
C1 C2 1.531(6) . ?
C1 C6 1.533(6) . ?
C2 C3 1.529(6) . ?
C3 C4 1.517(6) . ?
C4 C5 1.531(6) . ?
C5 C6 1.533(6) . ?
C7 C8 1.437(6) . ?
C8 C9 1.328(6) . ?
C9 C10 1.471(6) . ?
C10 C15 1.383(7) . ?
C10 C11 1.396(6) . ?
C11 C12 1.372(8) . ?
C12 C13 1.368(9) . ?
C13 C14 1.375(9) . ?
C14 C15 1.382(7) . ?
C16 C17 1.442(6) . ?
C17 C18 1.336(6) . ?
C18 C19 1.460(6) . ?
C19 C20 1.393(6) . ?
C19 C24 1.398(7) . ?
C20 C21 1.393(7) . ?
C21 C22 1.348(8) . ?
C22 C23 1.372(7) . ?
C23 C24 1.377(7) . ?
C25 C26 1.446(6) . ?
C26 C27 1.329(6) . ?
C27 C28 1.458(6) . ?
C28 C29 1.388(7) . ?
C28 C33 1.392(6) . ?
C29 C30 1.381(8) . ?
C30 C31 1.351(9) . ?
C31 C32 1.374(8) . ?
C32 C33 1.377(7) . ?