data_1101084
_journal_name_full  'Dalton Transactions'
_journal_page_first  4740
_journal_page_last  4745
_journal_year  2002
_publ_section_title
;
Coexistence in solution and solid state of head-head and head-tail
isomers in dimeric Pd(II) and Pt(II) complexes of the type
[M~2~(a-a)~2~(\m-L-N^3^,N^4^)~2~]^2+^ with a bridging triazolopyrimidine
ligand and chelating bidentate diamines.
;
loop_
_publ_author_name
  'Mohammad Abul Haj'
  'Miguel Quir\'os'
  'Juan M. Salas'
_chemical_formula_sum 'C34 H26 Cl2 N12 O12 Pd2'
_chemical_formula_weight  1078.37
_symmetry_cell_setting  orthorombic
_symmetry_space_group_name_H-M  'P b c a'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 'x, -y-1/2, z-1/2'
 '-x-1/2, y-1/2, z'
_cell_length_a  15.468(6)
_cell_length_b  20.652(10)
_cell_length_c  25.162(5)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  8038(5)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.782
_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
Pd1 Pd 0.51892(9) 0.69469(8) 0.31661(6) 0.0447(5) Uani 1 1 d . . .
Pd2 Pd 0.46011(9) 0.69137(8) 0.42962(6) 0.0482(5) Uani 1 1 d . . .
N1A N 0.6377(11) 0.8770(9) 0.3420(10) 0.079(7) Uani 1 1 d . . .
C2A C 0.6075(13) 0.8276(11) 0.3132(10) 0.062(6) Uani 1 1 d . . .
H2A H 0.6123 0.8264 0.2764 0.074 Uiso 1 1 d R . .
N3A N 0.5684(9) 0.7772(7) 0.3413(6) 0.045(4) Uani 1 1 d . . .
C3AA C 0.5749(12) 0.7952(10) 0.3921(9) 0.046(5) Uani 1 1 d . . .
N4A N 0.5429(11) 0.7664(8) 0.4351(7) 0.058(5) Uani 1 1 d . . .
C5A C 0.5605(12) 0.7967(11) 0.4805(9) 0.062(6) Uani 1 1 d . . .
H5A H 0.5447 0.7777 0.5126 0.075 Uiso 1 1 d R . .
C6A C 0.6036(14) 0.8544(13) 0.4796(10) 0.075(8) Uani 1 1 d . . .
H6A H 0.6127 0.8724 0.5130 0.090 Uiso 1 1 d R . .
C7A C 0.634(2) 0.8919(15) 0.4371(16) 0.118(13) Uani 1 1 d . . .
O7A O 0.6670(12) 0.9450(9) 0.4315(10) 0.137(9) Uani 1 1 d . . .
N8A N 0.6144(11) 0.8546(10) 0.3971(8) 0.066(6) Uani 1 1 d . . .
N1B N 0.2580(14) 0.8247(10) 0.3958(9) 0.095(7) Uani 1 1 d . . .
C2B C 0.3125(16) 0.7897(10) 0.4268(9) 0.069(7) Uani 1 1 d . . .
H2B H 0.3111 0.7928 0.4637 0.082 Uiso 1 1 d R . .
N3B N 0.3703(11) 0.7515(8) 0.4011(7) 0.054(5) Uani 1 1 d . . .
C3AB C 0.3607(12) 0.7634(10) 0.3503(9) 0.049(6) Uani 1 1 d . . .
N4B N 0.4055(9) 0.7403(7) 0.3090(6) 0.038(4) Uani 1 1 d . . .
C5B C 0.3774(13) 0.7655(10) 0.2608(8) 0.050(6) Uani 1 1 d . . .
H5B H 0.4054 0.7519 0.2301 0.060 Uiso 1 1 d R . .
C6B C 0.3149(14) 0.8069(11) 0.2555(9) 0.063(6) Uani 1 1 d . . .
H6B H 0.3008 0.8213 0.2216 0.076 Uiso 1 1 d R . .
C7B C 0.2678(17) 0.8310(13) 0.2979(14) 0.093(10) Uani 1 1 d . . .
O7B O 0.2084(12) 0.8729(9) 0.2993(8) 0.132(8) Uani 1 1 d . . .
N8B N 0.2939(13) 0.8080(10) 0.3440(8) 0.075(6) Uani 1 1 d . . .
N1P N 0.4721(11) 0.6070(7) 0.3003(6) 0.045(4) Uani 1 1 d . . .
C1AP C 0.5347(12) 0.5614(9) 0.3044(6) 0.037(5) Uani 1 1 d . . .
C2P C 0.3913(15) 0.5875(10) 0.2912(7) 0.054(6) Uani 1 1 d . . .
H2P H 0.3481 0.6187 0.2887 0.065 Uiso 1 1 d R . .
C3P C 0.3674(17) 0.5223(11) 0.2852(7) 0.070(8) Uani 1 1 d . . .
H3P H 0.3107 0.5096 0.2788 0.084 Uiso 1 1 d R . .
C4P C 0.4358(19) 0.4787(11) 0.2890(9) 0.077(8) Uani 1 1 d . . .
H4P H 0.4221 0.4351 0.2857 0.093 Uiso 1 1 d R . .
C4AP C 0.5197(16) 0.4951(13) 0.2979(10) 0.075(8) Uani 1 1 d . . .
C5P C 0.5896(18) 0.4500(11) 0.3025(9) 0.078(8) Uani 1 1 d . . .
H5P H 0.5794 0.4058 0.2992 0.093 Uiso 1 1 d R . .
C6P C 0.6704(16) 0.4724(11) 0.3120(8) 0.066(7) Uani 1 1 d . . .
H6P H 0.7161 0.4431 0.3134 0.079 Uiso 1 1 d R . .
C6AP C 0.6869(14) 0.5396(12) 0.3198(9) 0.063(6) Uani 1 1 d . . .
C7P C 0.7690(13) 0.5623(12) 0.3300(8) 0.062(7) Uani 1 1 d . . .
H7P H 0.8155 0.5340 0.3330 0.074 Uiso 1 1 d R . .
C8P C 0.7815(13) 0.6283(11) 0.3350(8) 0.052(6) Uani 1 1 d . . .
H8P H 0.8366 0.6451 0.3406 0.062 Uiso 1 1 d R . .
C9P C 0.7104(14) 0.6689(11) 0.3315(8) 0.063(7) Uani 1 1 d . . .
H9P H 0.7182 0.7133 0.3352 0.076 Uiso 1 1 d R . .
N10P N 0.6303(10) 0.6452(8) 0.3229(6) 0.048(4) Uani 1 1 d . . .
C0AP C 0.6203(13) 0.5821(11) 0.3130(7) 0.045(5) Uani 1 1 d . . .
N1Q N 0.3836(10) 0.6150(7) 0.4245(6) 0.044(4) Uani 1 1 d . . .
C1AQ C 0.4267(13) 0.5567(10) 0.4267(7) 0.046(5) Uani 1 1 d . . .
C2Q C 0.2994(16) 0.6100(10) 0.4172(8) 0.060(6) Uani 1 1 d . . .
H2Q H 0.2676 0.6482 0.4163 0.072 Uiso 1 1 d R . .
C3Q C 0.2527(16) 0.5529(13) 0.4094(8) 0.069(7) Uani 1 1 d . . .
H3Q H 0.1929 0.5536 0.4057 0.083 Uiso 1 1 d R . .
C4Q C 0.2949(18) 0.4969(12) 0.4090(9) 0.077(8) Uani 1 1 d . . .
H4Q H 0.2668 0.4585 0.4004 0.093 Uiso 1 1 d R . .
C4AQ C 0.3878(18) 0.4977(12) 0.4210(8) 0.068(7) Uani 1 1 d . . .
C5Q C 0.440(2) 0.4410(13) 0.4230(10) 0.097(11) Uani 1 1 d . . .
H5Q H 0.4145 0.4006 0.4183 0.116 Uiso 1 1 d R . .
C6Q C 0.529(3) 0.4464(17) 0.4323(12) 0.120(14) Uani 1 1 d . . .
H6Q H 0.5632 0.4093 0.4328 0.144 Uiso 1 1 d R . .
C6AQ C 0.5665(18) 0.5081(14) 0.4399(9) 0.073(8) Uani 1 1 d . . .
C7Q C 0.653(2) 0.5120(15) 0.4528(10) 0.091(10) Uani 1 1 d . . .
H7Q H 0.6861 0.4749 0.4564 0.109 Uiso 1 1 d R . .
C8Q C 0.6878(16) 0.5747(17) 0.4615(10) 0.096(11) Uani 1 1 d . . .
H8Q H 0.7467 0.5803 0.4673 0.115 Uiso 1 1 d R . .
C9Q C 0.6318(15) 0.6266(14) 0.4589(7) 0.074(8) Uani 1 1 d . . .
H9Q H 0.6547 0.6671 0.4667 0.089 Uiso 1 1 d R . .
N10Q N 0.5476(11) 0.6235(9) 0.4466(7) 0.055(5) Uani 1 1 d . . .
C0AQ C 0.5159(13) 0.5642(11) 0.4385(7) 0.049(5) Uani 1 1 d . . .
Cl1 Cl 0.8396(4) 0.7750(3) 0.4280(2) 0.090(2) Uani 1 1 d D . .
O1P O 0.8357(13) 0.7946(9) 0.3768(4) 0.169(10) Uiso 1 1 d D . .
O2P O 0.7704(10) 0.7359(8) 0.4386(7) 0.162(9) Uiso 1 1 d D . .
O3P O 0.9141(10) 0.7443(12) 0.4384(10) 0.37(2) Uiso 1 1 d D . .
O4P O 0.8332(17) 0.8283(8) 0.4606(8) 0.280(18) Uiso 1 1 d D . .
Cl2 Cl 0.6160(5) 0.6706(4) 0.1776(3) 0.124(3) Uani 1 1 d D . .
O5P O 0.6210(11) 0.6798(9) 0.1235(4) 0.130(7) Uiso 1 1 d D . .
O6P O 0.5435(11) 0.6357(10) 0.1880(8) 0.235(15) Uiso 1 1 d D . .
O7P O 0.6870(11) 0.6403(12) 0.1954(8) 0.276(18) Uiso 1 1 d D . .
O8P O 0.6073(17) 0.7297(7) 0.2013(8) 0.286(19) Uiso 1 1 d D . .
O1W O 0.435(3) 0.950(2) 0.3442(17) 0.129(15) Uiso 0.50 1 d P . .
O1W' O 0.435(2) 0.9158(18) 0.3863(15) 0.107(12) Uiso 0.50 1 d P . .
O2W O 0.450(4) 0.933(3) 0.566(3) 0.26(3) Uiso 0.50 1 d P . .
O2W' O 0.400(2) 0.9468(18) 0.4933(15) 0.118(13) Uiso 0.50 1 d P . .
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
Pd1 0.0403(8) 0.0441(9) 0.0496(9) -0.0003(9) 0.0002(8) -0.0007(9)
Pd2 0.0408(9) 0.0550(10) 0.0487(9) 0.0067(10) 0.0011(8) 0.0032(9)
N1A 0.032(10) 0.054(13) 0.15(2) 0.019(14) 0.001(13) -0.010(10)
C2A 0.048(14) 0.068(17) 0.069(17) 0.008(14) 0.014(13) 0.005(12)
N3A 0.038(10) 0.052(11) 0.045(11) 0.010(9) 0.000(8) -0.011(8)
C3AA 0.034(11) 0.050(15) 0.054(14) 0.000(12) -0.025(11) -0.006(10)
N4A 0.063(12) 0.071(13) 0.040(11) -0.004(10) -0.004(11) -0.014(10)
C5A 0.046(13) 0.086(19) 0.055(14) 0.000(14) -0.002(11) -0.028(13)
C6A 0.056(16) 0.10(2) 0.074(18) -0.043(16) 0.016(14) -0.034(15)
C7A 0.09(2) 0.08(2) 0.18(4) -0.06(3) -0.02(3) -0.017(19)
O7A 0.084(14) 0.076(14) 0.25(3) -0.042(17) 0.010(16) -0.043(11)
N8A 0.055(12) 0.067(14) 0.077(15) -0.026(13) -0.014(11) -0.006(11)
N1B 0.087(16) 0.093(18) 0.104(18) -0.005(15) 0.029(15) 0.041(14)
C2B 0.093(19) 0.055(16) 0.058(16) -0.018(13) 0.017(15) 0.027(14)
N3B 0.051(11) 0.055(12) 0.056(12) 0.012(10) -0.014(10) 0.006(9)
C3AB 0.030(11) 0.043(14) 0.075(17) 0.027(13) 0.020(12) -0.006(10)
N4B 0.031(9) 0.043(10) 0.040(10) 0.011(8) 0.007(8) -0.003(8)
C5B 0.056(14) 0.049(14) 0.045(14) -0.010(11) 0.003(12) -0.005(12)
C6B 0.050(14) 0.069(16) 0.071(16) 0.007(16) 0.018(13) 0.004(14)
C7B 0.059(18) 0.07(2) 0.15(3) 0.04(2) -0.043(19) 0.000(15)
O7B 0.102(15) 0.124(17) 0.17(2) -0.028(15) -0.060(14) 0.070(14)
N8B 0.084(15) 0.065(13) 0.076(14) 0.011(13) -0.005(12) 0.015(13)
N1P 0.052(11) 0.054(11) 0.031(9) 0.007(8) 0.019(9) 0.015(10)
C1AP 0.049(13) 0.040(12) 0.022(9) 0.002(9) 0.022(9) 0.008(10)
C2P 0.067(15) 0.057(15) 0.038(13) 0.034(11) -0.007(11) -0.008(13)
C3P 0.12(2) 0.056(16) 0.035(13) 0.012(12) -0.039(14) -0.050(16)
C4P 0.14(3) 0.030(13) 0.064(17) 0.013(12) 0.019(17) 0.021(16)
C4AP 0.050(15) 0.08(2) 0.10(2) -0.002(16) -0.001(15) -0.018(15)
C5P 0.10(2) 0.036(14) 0.10(2) -0.012(14) -0.006(17) 0.004(15)
C6P 0.075(17) 0.073(18) 0.049(15) 0.012(13) 0.012(14) -0.017(15)
C6AP 0.052(15) 0.069(17) 0.067(16) -0.002(14) -0.012(13) -0.023(13)
C7P 0.045(15) 0.10(2) 0.043(13) -0.020(13) 0.013(10) 0.022(14)
C8P 0.031(12) 0.062(16) 0.062(15) -0.004(13) -0.006(10) -0.005(12)
C9P 0.067(16) 0.062(16) 0.060(15) 0.025(12) -0.008(13) -0.005(13)
N10P 0.043(10) 0.046(11) 0.053(11) -0.008(9) 0.008(9) -0.003(9)
C0AP 0.046(13) 0.062(15) 0.027(11) 0.026(11) 0.020(10) -0.003(12)
N1Q 0.038(10) 0.042(11) 0.052(11) 0.014(9) 0.009(9) 0.010(8)
C1AQ 0.048(13) 0.058(15) 0.033(11) 0.008(11) -0.006(10) -0.010(12)
C2Q 0.088(19) 0.034(13) 0.059(16) -0.008(11) 0.007(14) 0.012(13)
C3Q 0.058(14) 0.079(18) 0.070(16) 0.009(17) 0.009(15) -0.024(14)
C4Q 0.11(2) 0.052(17) 0.070(17) -0.004(14) 0.015(17) -0.014(17)
C4AQ 0.10(2) 0.055(16) 0.047(14) 0.021(13) -0.020(14) -0.027(16)
C5Q 0.20(4) 0.043(17) 0.049(16) 0.021(13) 0.02(2) 0.01(2)
C6Q 0.20(4) 0.09(3) 0.07(2) 0.03(2) 0.05(3) 0.06(3)
C6AQ 0.09(2) 0.09(2) 0.044(14) 0.023(14) 0.029(14) 0.069(17)
C7Q 0.09(2) 0.12(3) 0.062(18) 0.027(19) 0.033(17) 0.07(2)
C8Q 0.040(15) 0.18(3) 0.067(18) 0.06(2) 0.005(13) 0.04(2)
C9Q 0.058(16) 0.15(3) 0.013(11) 0.016(14) -0.012(11) -0.005(18)
N10Q 0.042(11) 0.061(13) 0.063(13) 0.011(10) 0.004(10) 0.004(10)
C0AQ 0.048(13) 0.067(16) 0.031(11) 0.001(11) 0.001(10) 0.009(12)
Cl1 0.090(5) 0.117(6) 0.063(4) 0.007(4) -0.004(4) -0.031(4)
Cl2 0.108(6) 0.194(10) 0.069(5) 0.008(6) 0.016(5) 0.017(6)
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
Pd1 N3A 1.968(16) . ?
Pd1 N1P 1.994(16) . ?
Pd1 N4B 2.001(14) . ?
Pd1 N10P 2.009(16) . ?
Pd1 Pd2 2.986(2) . ?
Pd2 N1Q 1.977(16) . ?
Pd2 N10Q 1.995(16) . ?
Pd2 N3B 1.996(16) . ?
Pd2 N4A 2.015(17) . ?
N1A C2A 1.34(3) . ?
N1A N8A 1.51(3) . ?
C2A N3A 1.40(2) . ?
N3A C3AA 1.34(2) . ?
C3AA N4A 1.33(2) . ?
C3AA N8A 1.38(2) . ?
N4A C5A 1.33(2) . ?
C5A C6A 1.37(3) . ?
C6A C7A 1.40(4) . ?
C7A O7A 1.22(3) . ?
C7A N8A 1.30(3) . ?
N1B C2B 1.36(3) . ?
N1B N8B 1.46(2) . ?
C2B N3B 1.36(2) . ?
N3B C3AB 1.31(2) . ?
C3AB N4B 1.34(2) . ?
C3AB N8B 1.39(2) . ?
N4B C5B 1.39(2) . ?
C5B C6B 1.30(3) . ?
C6B C7B 1.39(3) . ?
C7B O7B 1.26(3) . ?
C7B N8B 1.32(3) . ?
N1P C2P 1.33(2) . ?
N1P C1AP 1.35(2) . ?
C1AP C4AP 1.40(3) . ?
C1AP C0AP 1.41(2) . ?
C2P C3P 1.40(3) . ?
C3P C4P 1.39(3) . ?
C4P C4AP 1.36(3) . ?
C4AP C5P 1.43(3) . ?
C5P C6P 1.35(3) . ?
C6P C6AP 1.43(3) . ?
C6AP C0AP 1.36(3) . ?
C6AP C7P 1.38(3) . ?
C7P C8P 1.38(3) . ?
C8P C9P 1.39(3) . ?
C9P N10P 1.35(2) . ?
N10P C0AP 1.33(2) . ?
N1Q C2Q 1.32(2) . ?
N1Q C1AQ 1.38(2) . ?
C1AQ C4AQ 1.37(3) . ?
C1AQ C0AQ 1.42(3) . ?
C2Q C3Q 1.40(3) . ?
C3Q C4Q 1.33(3) . ?
C4Q C4AQ 1.47(3) . ?
C4AQ C5Q 1.42(3) . ?
C5Q C6Q 1.40(4) . ?
C6Q C6AQ 1.41(4) . ?
C6AQ C7Q 1.37(3) . ?
C6AQ C0AQ 1.40(3) . ?
C7Q C8Q 1.42(3) . ?
C8Q C9Q 1.38(3) . ?
C9Q N10Q 1.34(2) . ?
N10Q C0AQ 1.34(2) . ?
Cl1 O3P 1.341(8) . ?
Cl1 O1P 1.351(8) . ?
Cl1 O2P 1.368(8) . ?
Cl1 O4P 1.376(9) . ?
Cl2 O7P 1.340(8) . ?
Cl2 O6P 1.359(9) . ?
Cl2 O8P 1.366(9) . ?
Cl2 O5P 1.376(8) . ?
O1W O1W' 1.28(4) . ?