data_2012784
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m393
_journal_page_last  m395
_publ_section_title
;
A pyrazine bisadduct of a binuclear rhodium(II) carboxylate containing
3,4,5-tri(ethoxy)benzoate as the equatorial ligand
;
loop_
_publ_author_name
  'Castro, Maria Ana'
  'Chaia, Zulema D.'
  'Piro, Oscar E.'
  'Cukiernik, Fabio D.'
  'Castellano, Eduardo E.'
  'Rusjan, Marcia'
_chemical_formula_moiety  'C60 H76 N4 O20 Rh2'
_chemical_formula_sum  'C60 H76 N4 O20 Rh2'
_chemical_formula_iupac  '[Rh2 (C13 H17 O5)4 (C4 H4 N2)2]'
_chemical_formula_weight  1379.07
_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  7.7800(10)
_cell_length_b  13.0560(10)
_cell_length_c  15.2450(10)
_cell_angle_alpha  97.040(10)
_cell_angle_beta  93.480(10)
_cell_angle_gamma  94.230(10)
_cell_volume  1528.9(3)
_cell_formula_units_Z  1
_cell_measurement_temperature  100(2)
_exptl_crystal_density_diffrn  1.498
_diffrn_ambient_temperature  100(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
  Rh 0.62337(3) 0.562207(15) 0.506482(13) 0.01212(9) Uani d . 1 . . Rh
  O11 0.7540(2) 0.47187(14) 0.58494(12) 0.0151(4) Uani d . 1 . . O
  O12 0.5193(2) 0.35691(14) 0.57212(12) 0.0165(4) Uani d . 1 . . O
  O13 1.2036(2) 0.26028(15) 0.72891(14) 0.0223(5) Uani d . 1 . . O
  O14 1.0122(3) 0.10071(16) 0.78177(13) 0.0232(5) Uani d . 1 . . O
  O15 0.6716(3) 0.07488(16) 0.75024(14) 0.0264(5) Uani d . 1 . . O
  C1 0.6747(3) 0.3878(2) 0.59992(17) 0.0155(6) Uani d . 1 . . C
  C11 0.7662(4) 0.3159(2) 0.65183(17) 0.0161(6) Uani d . 1 . . C
  C12 0.9444(4) 0.3309(2) 0.67159(17) 0.0167(6) Uani d . 1 . . C
  H12 1.0082 0.3905 0.6568 0.020 Uiso calc R 1 . . H
  C13 1.0275(4) 0.2571(2) 0.71333(18) 0.0186(6) Uani d . 1 . . C
  C14 0.9324(4) 0.1713(2) 0.73789(19) 0.0202(6) Uani d . 1 . . C
  C15 0.7522(4) 0.1588(2) 0.71950(19) 0.0209(6) Uani d . 1 . . C
  C16 0.6707(4) 0.2306(2) 0.67564(18) 0.0192(6) Uani d . 1 . . C
  H16 0.5494 0.2215 0.6618 0.023 Uiso calc R 1 . . H
  C131 1.2890(4) 0.3583(2) 0.76962(19) 0.0210(6) Uani d . 1 . . C
  H13A 1.2586 0.4135 0.7337 0.025 Uiso calc R 1 . . H
  H13B 1.4157 0.3545 0.7706 0.025 Uiso calc R 1 . . H
  C132 1.2381(4) 0.3857(3) 0.8626(2) 0.0347(8) Uani d . 1 . . C
  H13C 1.1138 0.3938 0.8615 0.052 Uiso calc R 1 . . H
  H13D 1.3021 0.4508 0.8890 0.052 Uiso calc R 1 . . H
  H13E 1.2653 0.3304 0.8979 0.052 Uiso calc R 1 . . H
  C141 1.0324(4) 0.0066(2) 0.7238(2) 0.0239(6) Uani d . 1 . . C
  H14A 1.1213 0.0195 0.6817 0.029 Uiso calc R 1 . . H
  H14B 0.9220 -0.0179 0.6893 0.029 Uiso calc R 1 . . H
  C142 1.0866(4) -0.0736(2) 0.7807(2) 0.0280(7) Uani d . 1 . . C
  H14C 1.1917 -0.0466 0.8175 0.042 Uiso calc R 1 . . H
  H14D 1.1094 -0.1366 0.7428 0.042 Uiso calc R 1 . . H
  H14E 0.9940 -0.0897 0.8189 0.042 Uiso calc R 1 . . H
  C151 0.4969(4) 0.0423(3) 0.7171(2) 0.0313(8) Uani d . 1 . . C
  H15A 0.4281 0.1033 0.7194 0.038 Uiso calc R 1 . . H
  H15B 0.4452 -0.0061 0.7552 0.038 Uiso calc R 1 . . H
  C152 0.4898(5) -0.0101(3) 0.6234(3) 0.0421(9) Uani d . 1 . . C
  H15C 0.5389 0.0381 0.5854 0.063 Uiso calc R 1 . . H
  H15D 0.3694 -0.0317 0.6026 0.063 Uiso calc R 1 . . H
  H15E 0.5566 -0.0711 0.6212 0.063 Uiso calc R 1 . . H
  O21 0.5262(2) 0.63587(14) 0.61581(12) 0.0172(4) Uani d . 1 . . O
  O22 0.2918(2) 0.51995(14) 0.60358(12) 0.0155(4) Uani d . 1 . . O
  O23 0.4852(2) 0.84790(16) 0.91353(13) 0.0243(5) Uani d . 1 . . O
  O24 0.1679(3) 0.80111(15) 0.95913(12) 0.0197(4) Uani d . 1 . . O
  O25 -0.0444(2) 0.65010(15) 0.86504(13) 0.0204(4) Uani d . 1 . . O
  C2 0.3848(3) 0.5986(2) 0.64272(18) 0.0158(6) Uani d . 1 . . C
  C21 0.3268(3) 0.6515(2) 0.72595(18) 0.0153(6) Uani d . 1 . . C
  C22 0.4380(4) 0.7276(2) 0.77777(18) 0.0179(6) Uani d . 1 . . C
  H22 0.5481 0.7473 0.7585 0.021 Uiso calc R 1 . . H
  C23 0.3865(4) 0.7736(2) 0.85717(19) 0.0184(6) Uani d . 1 . . C
  C24 0.2234(4) 0.7463(2) 0.88483(18) 0.0168(6) Uani d . 1 . . C
  C25 0.1121(3) 0.6708(2) 0.83212(18) 0.0163(6) Uani d . 1 . . C
  C26 0.1637(3) 0.6233(2) 0.75319(18) 0.0163(6) Uani d . 1 . . C
  H26 0.0887 0.5717 0.7176 0.020 Uiso calc R 1 . . H
  C231 0.6635(4) 0.8691(2) 0.8960(2) 0.0254(7) Uani d . 1 . . C
  H23A 0.6718 0.9053 0.8428 0.030 Uiso calc R 1 . . H
  H23B 0.7209 0.8039 0.8860 0.030 Uiso calc R 1 . . H
  C232 0.7473(4) 0.9373(3) 0.9773(3) 0.0478(11) Uani d . 1 . . C
  H23C 0.6945 1.0034 0.9838 0.072 Uiso calc R 1 . . H
  H23D 0.8712 0.9499 0.9705 0.072 Uiso calc R 1 . . H
  H23E 0.7303 0.9026 1.0299 0.072 Uiso calc R 1 . . H
  C241 0.1590(4) 0.7470(3) 1.0362(2) 0.0300(7) Uani d . 1 . . C
  H24A 0.0896 0.6800 1.0198 0.036 Uiso calc R 1 . . H
  H24B 0.0996 0.7885 1.0821 0.036 Uiso calc R 1 . . H
  C242 0.3345(5) 0.7275(3) 1.0739(2) 0.0419(9) Uani d . 1 . . C
  H24C 0.3890 0.6805 1.0309 0.063 Uiso calc R 1 . . H
  H24D 0.3230 0.6961 1.1287 0.063 Uiso calc R 1 . . H
  H24E 0.4062 0.7932 1.0869 0.063 Uiso calc R 1 . . H
  C251 -0.1644(4) 0.5724(2) 0.8150(2) 0.0237(7) Uani d . 1 . . C
  H25A -0.1064 0.5087 0.7979 0.028 Uiso calc R 1 . . H
  H25B -0.2109 0.5978 0.7605 0.028 Uiso calc R 1 . . H
  C252 -0.3074(4) 0.5504(3) 0.8733(2) 0.0277(7) Uani d . 1 . . C
  H25C -0.2612 0.5204 0.9248 0.042 Uiso calc R 1 . . H
  H25D -0.3964 0.5014 0.8399 0.042 Uiso calc R 1 . . H
  H25E -0.3581 0.6150 0.8933 0.042 Uiso calc R 1 . . H
  N31 0.8368(3) 0.69037(18) 0.51780(15) 0.0177(5) Uani d . 1 . . N
  N32 1.0803(3) 0.8604(2) 0.52869(17) 0.0262(6) Uani d . 1 . . N
  C31 0.9997(4) 0.6838(2) 0.54265(19) 0.0216(6) Uani d . 1 . . C
  H31 1.0358 0.6197 0.5573 0.026 Uiso calc R 1 . . H
  C33 0.9133(4) 0.8669(2) 0.5037(2) 0.0258(7) Uani d . 1 . . C
  H33 0.8779 0.9313 0.4891 0.031 Uiso calc R 1 . . H
  C32 1.1209(4) 0.7690(2) 0.5480(2) 0.0234(6) Uani d . 1 . . C
  H32 1.2375 0.7608 0.5663 0.028 Uiso calc R 1 . . H
  C34 0.7922(4) 0.7845(2) 0.49831(19) 0.0219(6) Uani d . 1 . . C
  H34 0.6753 0.7930 0.4808 0.026 Uiso calc R 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
  Rh 0.01228(12) 0.01076(12) 0.01245(13) -0.00064(8) 0.00041(8) -0.00076(8)
  O11 0.0153(9) 0.0126(9) 0.0168(10) -0.0007(7) -0.0016(7) 0.0018(7)
  O12 0.0141(9) 0.0162(10) 0.0187(10) -0.0016(8) -0.0019(8) 0.0027(8)
  O13 0.0142(10) 0.0163(10) 0.0347(12) 0.0023(8) -0.0041(8) -0.0016(9)
  O14 0.0263(11) 0.0201(11) 0.0225(11) 0.0048(9) -0.0029(9) 0.0000(9)
  O15 0.0224(11) 0.0247(12) 0.0340(12) 0.0016(9) 0.0021(9) 0.0114(10)
  C1 0.0168(14) 0.0165(14) 0.0124(13) 0.0020(11) 0.0031(10) -0.0034(11)
  C11 0.0196(14) 0.0132(13) 0.0141(13) 0.0029(11) -0.0005(11) -0.0038(11)
  C12 0.0199(14) 0.0145(14) 0.0146(13) 0.0005(11) -0.0005(11) -0.0012(11)
  C13 0.0164(14) 0.0183(14) 0.0184(14) 0.0000(11) -0.0033(11) -0.0049(11)
  C14 0.0213(15) 0.0207(15) 0.0181(14) 0.0038(12) -0.0022(11) 0.0009(12)
  C15 0.0237(15) 0.0175(15) 0.0209(15) -0.0017(12) 0.0013(12) 0.0025(12)
  C16 0.0145(14) 0.0224(15) 0.0194(14) 0.0004(11) -0.0014(11) -0.0005(12)
  C131 0.0157(14) 0.0225(15) 0.0228(15) -0.0024(11) -0.0036(11) -0.0003(12)
  C132 0.0233(16) 0.049(2) 0.0271(18) -0.0076(15) 0.0000(13) -0.0067(15)
  C141 0.0245(16) 0.0221(15) 0.0247(16) 0.0052(12) 0.0028(12) -0.0013(12)
  C142 0.0311(17) 0.0198(16) 0.0351(18) 0.0058(13) 0.0030(14) 0.0084(13)
  C151 0.0180(15) 0.0276(17) 0.050(2) -0.0022(13) 0.0025(14) 0.0132(15)
  C152 0.0310(19) 0.034(2) 0.058(2) -0.0031(15) -0.0009(17) -0.0016(18)
  O21 0.0174(10) 0.0144(10) 0.0183(10) -0.0031(8) 0.0025(8) -0.0025(8)
  O22 0.0150(9) 0.0139(9) 0.0162(10) -0.0016(7) 0.0002(7) -0.0019(8)
  O23 0.0174(10) 0.0246(11) 0.0253(11) -0.0054(9) 0.0009(8) -0.0139(9)
  O24 0.0257(11) 0.0187(10) 0.0132(10) 0.0023(8) 0.0040(8) -0.0058(8)
  O25 0.0187(10) 0.0195(10) 0.0207(10) -0.0043(8) 0.0058(8) -0.0057(8)
  C2 0.0150(13) 0.0156(14) 0.0167(14) 0.0011(11) -0.0016(11) 0.0034(11)
  C21 0.0174(14) 0.0120(13) 0.0159(14) 0.0007(11) 0.0018(11) -0.0004(11)
  C22 0.0157(14) 0.0180(14) 0.0190(14) 0.0000(11) 0.0012(11) -0.0003(11)
  C23 0.0207(14) 0.0137(13) 0.0185(14) 0.0001(11) -0.0035(11) -0.0033(11)
  C24 0.0195(14) 0.0146(14) 0.0166(14) 0.0043(11) 0.0022(11) 0.0011(11)
  C25 0.0163(14) 0.0146(13) 0.0184(14) 0.0028(11) 0.0016(11) 0.0027(11)
  C26 0.0182(14) 0.0118(13) 0.0177(14) -0.0018(11) -0.0015(11) -0.0002(11)
  C231 0.0178(15) 0.0239(16) 0.0303(17) -0.0047(12) 0.0020(12) -0.0096(13)
  C232 0.0250(18) 0.053(2) 0.053(2) -0.0105(17) 0.0029(16) -0.034(2)
  C241 0.0411(19) 0.0336(18) 0.0154(15) 0.0050(15) 0.0068(13) -0.0006(13)
  C242 0.057(2) 0.043(2) 0.0271(19) 0.0156(18) 0.0002(16) 0.0055(16)
  C251 0.0191(15) 0.0243(16) 0.0248(16) -0.0040(12) 0.0000(12) -0.0037(13)
  C252 0.0214(15) 0.0279(17) 0.0323(18) -0.0056(13) 0.0047(13) 0.0010(14)
  N31 0.0207(13) 0.0162(12) 0.0144(12) -0.0041(10) 0.0027(9) -0.0026(9)
  N32 0.0233(13) 0.0265(14) 0.0264(14) -0.0048(11) 0.0000(11) -0.0010(11)
  C31 0.0226(15) 0.0219(15) 0.0200(15) 0.0020(12) 0.0009(12) 0.0018(12)
  C33 0.0282(17) 0.0198(15) 0.0281(17) -0.0012(12) 0.0008(13) 0.0010(13)
  C32 0.0191(15) 0.0270(16) 0.0222(15) -0.0029(12) -0.0002(12) -0.0013(13)
  C34 0.0200(15) 0.0214(15) 0.0241(16) 0.0012(12) -0.0012(12) 0.0037(12)
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
  Rh O12 2_666 2.026(2) yes
  Rh O21 . 2.035(2) yes
  Rh O22 2_666 2.049(2) yes
  Rh O11 . 2.056(2) yes
  Rh N31 . 2.252(2) yes
  Rh Rh 2_666 2.4037(4) yes
  O11 C1 . 1.271(3) no
  O12 C1 . 1.276(3) no
  O12 Rh 2_666 2.026(2) no
  O13 C13 . 1.373(3) no
  O13 C131 . 1.448(3) no
  O14 C14 . 1.367(3) no
  O14 C141 . 1.448(3) no
  O15 C15 . 1.369(4) no
  O15 C151 . 1.437(4) no
  C1 C11 . 1.492(4) no
  C11 C16 . 1.391(4) no
  C11 C12 . 1.395(4) no
  C12 C13 . 1.394(4) no
  C13 C14 . 1.399(4) no
  C14 C15 . 1.406(4) no
  C15 C16 . 1.384(4) no
  C131 C132 . 1.503(4) no
  C141 C142 . 1.507(4) no
  C151 C152 . 1.502(5) no
  O21 C2 . 1.281(3) no
  O22 C2 . 1.274(3) no
  O22 Rh 2_666 2.049(2) no
  O23 C23 . 1.369(3) no
  O23 C231 . 1.442(3) no
  O24 C24 . 1.374(3) no
  O24 C241 . 1.446(4) no
  O25 C25 . 1.366(3) no
  O25 C251 . 1.437(3) no
  C2 C21 . 1.480(4) no
  C21 C26 . 1.397(4) no
  C21 C22 . 1.399(4) no
  C22 C23 . 1.380(4) no
  C23 C24 . 1.396(4) no
  C24 C25 . 1.401(4) no
  C25 C26 . 1.381(4) no
  C231 C232 . 1.516(4) no
  C241 C242 . 1.501(5) no
  C251 C252 . 1.498(4) no
  N31 C31 . 1.312(4) no
  N31 C34 . 1.364(4) no
  N32 C32 . 1.320(4) no
  N32 C33 . 1.344(4) no
  C31 C32 . 1.395(4) no
  C33 C34 . 1.368(4) no
  C12 H12 . 0.9499 no
  C16 H16 . 0.9499 no
  C22 H22 . 0.9501 no
  C26 H26 . 0.9501 no
  C12 H12 . 0.9499 no
  C16 H16 . 0.9499 no
  C22 H22 . 0.9501 no
  C26 H26 . 0.9501 no
  C31 H31 . 0.9497 no
  C32 H32 . 0.9503 no
  C33 H33 . 0.9513 no
  C34 H34 . 0.9504 no
  C131 H13A . 0.9906 no
  C131 H13B . 0.9899 no
  C132 H13E . 0.9796 no
  C132 H13C . 0.9799 no
  C132 H13D . 0.9807 no
  C141 H14B . 0.9900 no
  C141 H14A . 0.9909 no
  C142 H14E . 0.9803 no
  C142 H14C . 0.9803 no
  C142 H14D . 0.9794 no
  C151 H15A . 0.9901 no
  C151 H15B . 0.9896 no
  C152 H15C . 0.9789 no
  C152 H15D . 0.9801 no
  C152 H15E . 0.9808 no
  C231 H23A . 0.9905 no
  C231 H23B . 0.9898 no
  C232 H23C . 0.9796 no
  C232 H23D . 0.9797 no
  C232 H23E . 0.9792 no
  C241 H24A . 0.9897 no
  C241 H24B . 0.9900 no
  C242 H24C . 0.9796 no
  C242 H24D . 0.9806 no
  C242 H24E . 0.9801 no
  C251 H25A . 0.9898 no
  C251 H25B . 0.9899 no
  C252 H25C . 0.9803 no
  C252 H25D . 0.9798 no
  C252 H25E . 0.9801 no