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#$Date: 2016-03-21 06:31:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178516 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/19/4061947.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_4061947
loop_
_publ_author_name
Ciriano,M.A.
Dobrinovitch,I.T.
Hernandez-Gruel,M.A.F.
Lahoz,F.J.
Oro,L.A.
Perez-Torrente,J.J.
Rivas,A.B.
_publ_section_title
;
Synthesis, Reactivity, and Catalytic Activity of Triangular
 ZrM2 (M= Rh, Ir) Early-Late Heterobimetallic Complexes
;
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_moiety         'C30 H42 O4 Rh2 S2 Zr, H2 O'
_chemical_formula_sum            'C30 H44 O5 Rh2 S2 Zr'
_chemical_formula_weight         845.81
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.247(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.6643(12)
_cell_length_b                   9.4235(9)
_cell_length_c                   13.4335(13)
_cell_measurement_temperature    100(2)
_cell_volume                     1596.5(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.760
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               4061947
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
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
Rh1 Rh 0.30213(3) 0.38643(4) 0.16081(2) 0.01384(12) Uani 1 1 d . . .
C1 C 0.2396(4) 0.2806(5) 0.0535(3) 0.0172(9) Uani 1 1 d . . .
O1 O 0.2000(3) 0.2129(4) -0.0078(3) 0.0246(8) Uani 1 1 d . . .
C2 C 0.4341(4) 0.3015(5) 0.1572(4) 0.0212(10) Uani 1 1 d . . .
O2 O 0.5149(3) 0.2530(4) 0.1575(3) 0.0340(9) Uani 1 1 d . . .
S1 S 0.36374(8) 0.49966(11) 0.31327(8) 0.0137(2) Uani 1 1 d . . .
Zr1 Zr 0.2500 0.70609(6) 0.2500 0.01109(14) Uani 1 2 d S . .
C3 C 0.4044(3) 0.7892(5) 0.1502(3) 0.0149(8) Uani 1 1 d . . .
C4 C 0.3409(4) 0.7053(5) 0.0824(3) 0.0164(9) Uani 1 1 d . . .
H4 H 0.3623 0.6171 0.0565 0.020 Uiso 1 1 calc R . .
C5 C 0.2425(3) 0.7680(5) 0.0579(3) 0.0145(8) Uani 1 1 d . . .
C6 C 0.2410(4) 0.8933(5) 0.1171(3) 0.0162(9) Uani 1 1 d . . .
H6 H 0.1830 0.9569 0.1188 0.019 Uiso 1 1 calc R . .
C7 C 0.3401(4) 0.9067(4) 0.1727(3) 0.0154(9) Uani 1 1 d . . .
H7 H 0.3607 0.9816 0.2177 0.018 Uiso 1 1 calc R . .
C8 C 0.5242(3) 0.7796(5) 0.1750(3) 0.0161(9) Uani 1 1 d . . .
C9 C 0.5730(4) 0.8891(5) 0.1085(4) 0.0232(10) Uani 1 1 d . . .
H9A H 0.646(3) 0.887(3) 0.120(2) 0.035 Uiso 1 1 calc R . .
H9B H 0.549(3) 0.978(3) 0.123(2) 0.035 Uiso 1 1 calc R . .
H9C H 0.554(3) 0.868(3) 0.042(3) 0.035 Uiso 1 1 calc R . .
C10 C 0.5572(4) 0.8149(7) 0.2834(4) 0.0318(13) Uani 1 1 d . . .
H10A H 0.533(3) 0.742(4) 0.3255(17) 0.048 Uiso 1 1 calc R . .
H10B H 0.527(3) 0.904(4) 0.3000(12) 0.048 Uiso 1 1 calc R . .
H10C H 0.633(3) 0.821(5) 0.2935(9) 0.048 Uiso 1 1 calc R . .
C11 C 0.5673(4) 0.6349(5) 0.1508(4) 0.0251(11) Uani 1 1 d . . .
H11A H 0.635(3) 0.6339(14) 0.165(3) 0.038 Uiso 1 1 calc R . .
H11B H 0.553(3) 0.617(2) 0.088(3) 0.038 Uiso 1 1 calc R . .
H11C H 0.539(3) 0.571(3) 0.186(3) 0.038 Uiso 1 1 calc R . .
C12 C 0.1664(3) 0.7390(5) -0.0348(3) 0.0150(8) Uani 1 1 d . . .
C13 C 0.2024(4) 0.8402(6) -0.1151(4) 0.0244(10) Uani 1 1 d . . .
H13A H 0.162(3) 0.825(3) -0.175(2) 0.037 Uiso 1 1 calc R . .
H13B H 0.273(3) 0.823(3) -0.124(2) 0.037 Uiso 1 1 calc R . .
H13C H 0.194(3) 0.933(4) -0.0950(15) 0.037 Uiso 1 1 calc R . .
C14 C 0.0509(4) 0.7682(6) -0.0201(4) 0.0250(11) Uani 1 1 d . . .
H14A H 0.0125(17) 0.756(4) -0.076(2) 0.038 Uiso 1 1 calc R . .
H14B H 0.0443(7) 0.855(4) 0.000(3) 0.038 Uiso 1 1 calc R . .
H14C H 0.0301(14) 0.710(4) 0.024(3) 0.038 Uiso 1 1 calc R . .
C15 C 0.1744(4) 0.5874(5) -0.0727(4) 0.0261(11) Uani 1 1 d . . .
H15A H 0.156(3) 0.527(2) -0.026(2) 0.039 Uiso 1 1 calc R . .
H15B H 0.241(3) 0.5697(16) -0.086(3) 0.039 Uiso 1 1 calc R . .
H15C H 0.131(3) 0.5764(14) -0.128(3) 0.039 Uiso 1 1 calc R . .
O3 O 0.3012(10) 0.1258(14) 0.1641(9) 0.073(4) Uiso 0.50 1 d P . .
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
Rh1 C2 1.858(5) . ?
Rh1 C1 1.868(5) . ?
Rh1 S1 2.3769(11) . ?
Rh1 S1 2.4096(11) 2 ?
Rh1 O3 2.456(14) . ?
Rh1 Rh1 2.8397(7) 2 ?
Rh1 Zr1 3.3302(7) . ?
C1 O1 1.123(6) . ?
C2 O2 1.120(6) . ?
S1 Rh1 2.4096(11) 2 ?
S1 Zr1 2.5214(11) . ?
Zr1 C7 2.484(4) 2 ?
Zr1 C7 2.484(4) . ?
Zr1 C6 2.505(4) 2 ?
Zr1 C6 2.505(4) . ?
Zr1 S1 2.5214(11) 2 ?
Zr1 C3 2.591(4) 2 ?
Zr1 C3 2.591(4) . ?
Zr1 C4 2.621(4) 2 ?
Zr1 C4 2.621(4) . ?
Zr1 C5 2.639(4) 2 ?
Zr1 C5 2.639(4) . ?
C3 C4 1.403(6) . ?
C3 C7 1.424(6) . ?
C3 C8 1.526(6) . ?
C4 C5 1.390(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.425(6) . ?
C5 C12 1.528(6) . ?
C6 C7 1.406(6) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C10 1.515(7) . ?
C8 C11 1.515(7) . ?
C8 C9 1.531(6) . ?
C9 H9A 0.9227 . ?
C9 H9B 0.9227 . ?
C9 H9C 0.9227 . ?
C10 H10A 0.9615 . ?
C10 H10B 0.9615 . ?
C10 H10C 0.9615 . ?
C11 H11A 0.8585 . ?
C11 H11B 0.8585 . ?
C11 H11C 0.8585 . ?
C12 C14 1.519(6) . ?
C12 C15 1.523(6) . ?
C12 C13 1.539(6) . ?
C13 H13A 0.9235 . ?
C13 H13B 0.9235 . ?
C13 H13C 0.9235 . ?
C14 H14A 0.8670 . ?
C14 H14B 0.8670 . ?
C14 H14C 0.8670 . ?
C15 H15A 0.8943 . ?
C15 H15B 0.8943 . ?
C15 H15C 0.8943 . ?
