#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:25:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178508 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/11/4061114.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_4061114
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049515f
_journal_year                    2004
_chemical_formula_moiety         'C50 H72 Cr2 Mo2 N2 O18 Te2'
_chemical_formula_sum            'C50 H72 Cr2 Mo2 N2 O18 Te2'
_chemical_formula_weight         1540.18
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.50(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.819(6)
_cell_length_b                   16.860(6)
_cell_length_c                   18.887(8)
_cell_measurement_temperature    298(2)
_cell_volume                     3732(3)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.371
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4061114
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'
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
Te Te 0.52155(5) 0.58920(3) 0.10335(3) 0.0724(2) Uani 1 1 d . . .
Mo Mo 0.57866(7) 0.44021(4) 0.05199(4) 0.0726(3) Uani 1 1 d . . .
Cr Cr 0.39133(14) 0.60393(9) 0.22594(8) 0.0820(4) Uani 1 1 d . . .
O1 O 0.7047(8) 0.2831(5) 0.0241(5) 0.146(3) Uani 1 1 d . . .
O2 O 0.6892(8) 0.4211(6) 0.2278(4) 0.139(3) Uani 1 1 d . . .
O3 O 0.3665(7) 0.3504(5) 0.1049(5) 0.134(3) Uani 1 1 d . . .
O4 O 0.7947(7) 0.5342(5) 0.0167(5) 0.130(3) Uani 1 1 d . . .
O5 O 0.3330(10) 0.7727(6) 0.1735(7) 0.182(5) Uani 1 1 d . . .
O6 O 0.4360(12) 0.4349(7) 0.2730(6) 0.203(6) Uani 1 1 d . . .
O7 O 0.1700(9) 0.5628(7) 0.1239(7) 0.162(4) Uani 1 1 d . . .
O8 O 0.6107(9) 0.6624(9) 0.3179(6) 0.205(6) Uani 1 1 d . . .
O9 O 0.2670(8) 0.6285(6) 0.3661(5) 0.143(3) Uani 1 1 d . . .
C1 C 0.6567(9) 0.3388(6) 0.0329(6) 0.093(3) Uani 1 1 d . . .
C2 C 0.6491(9) 0.4300(6) 0.1646(6) 0.095(3) Uani 1 1 d . . .
C3 C 0.4409(9) 0.3845(6) 0.0850(5) 0.085(3) Uani 1 1 d . . .
C4 C 0.7145(9) 0.4991(6) 0.0261(5) 0.083(3) Uani 1 1 d . . .
C5 C 0.3560(10) 0.7080(8) 0.1918(7) 0.112(4) Uani 1 1 d . . .
C6 C 0.4215(13) 0.4989(8) 0.2548(7) 0.133(5) Uani 1 1 d . . .
C7 C 0.2547(14) 0.5735(8) 0.1628(7) 0.119(4) Uani 1 1 d . . .
C8 C 0.5292(12) 0.6383(9) 0.2838(7) 0.127(5) Uani 1 1 d . . .
C9 C 0.3139(10) 0.6183(7) 0.3122(6) 0.103(3) Uani 1 1 d . . .
N N 0.9236(6) 0.7585(4) 0.0691(4) 0.078(2) Uani 1 1 d . . .
C10 C 0.954(2) 0.7000(10) 0.0165(12) 0.272(15) Uani 1 1 d . . .
H10A H 1.0290 0.6845 0.0393 0.326 Uiso 1 1 calc R . .
H10B H 0.9049 0.6565 0.0265 0.326 Uiso 1 1 calc R . .
C11 C 0.9661(12) 0.6827(8) -0.0557(7) 0.135(5) Uani 1 1 d . . .
H11A H 0.8939 0.7032 -0.0789 0.162 Uiso 1 1 calc R . .
H11B H 1.0211 0.7232 -0.0642 0.162 Uiso 1 1 calc R . .
C12 C 0.989(2) 0.6275(11) -0.1056(12) 0.295(17) Uani 1 1 d . . .
H12A H 0.9271 0.5906 -0.1010 0.354 Uiso 1 1 calc R . .
H12B H 1.0551 0.6025 -0.0791 0.354 Uiso 1 1 calc R . .
C13 C 1.0091(14) 0.6082(10) -0.1755(9) 0.182(7) Uani 1 1 d . . .
H13A H 0.9987 0.5522 -0.1832 0.273 Uiso 1 1 calc R . .
H13B H 1.0858 0.6225 -0.1816 0.273 Uiso 1 1 calc R . .
H13C H 0.9565 0.6367 -0.2094 0.273 Uiso 1 1 calc R . .
C14 C 0.8024(14) 0.7744(15) 0.0559(11) 0.274(15) Uani 1 1 d . . .
H14A H 0.7934 0.7968 0.0082 0.329 Uiso 1 1 calc R . .
H14B H 0.7698 0.7217 0.0501 0.329 Uiso 1 1 calc R . .
C15 C 0.7254(12) 0.8134(10) 0.0870(9) 0.156(6) Uani 1 1 d . . .
H15A H 0.7617 0.8631 0.1025 0.188 Uiso 1 1 calc R . .
H15B H 0.7179 0.7839 0.1302 0.188 Uiso 1 1 calc R . .
C16 C 0.6112(13) 0.8343(11) 0.0582(13) 0.222(11) Uani 1 1 d . . .
H16A H 0.6157 0.8559 0.0111 0.267 Uiso 1 1 calc R . .
H16B H 0.5695 0.7848 0.0510 0.267 Uiso 1 1 calc R . .
C17 C 0.5444(18) 0.8837(14) 0.0896(13) 0.251(12) Uani 1 1 d . . .
H17A H 0.4721 0.8888 0.0603 0.377 Uiso 1 1 calc R . .
H17B H 0.5803 0.9348 0.0956 0.377 Uiso 1 1 calc R . .
H17C H 0.5330 0.8629 0.1355 0.377 Uiso 1 1 calc R . .
C18 C 0.9503(14) 0.7349(16) 0.1519(9) 0.268(15) Uani 1 1 d . . .
H18A H 1.0320 0.7261 0.1565 0.322 Uiso 1 1 calc R . .
H18B H 0.9424 0.7859 0.1746 0.322 Uiso 1 1 calc R . .
C19 C 0.9209(13) 0.6862(10) 0.2011(9) 0.169(7) Uani 1 1 d . . .
H19A H 0.9316 0.6353 0.1788 0.203 Uiso 1 1 calc R . .
H19B H 0.8388 0.6937 0.1948 0.203 Uiso 1 1 calc R . .
C20 C 0.9417(18) 0.6634(15) 0.2793(10) 0.254(13) Uani 1 1 d . . .
H20A H 1.0243 0.6601 0.2864 0.305 Uiso 1 1 calc R . .
H20B H 0.9252 0.7134 0.3013 0.305 Uiso 1 1 calc R . .
C21 C 0.917(2) 0.6134(15) 0.3283(14) 0.297(15) Uani 1 1 d . . .
H21A H 0.9535 0.6300 0.3743 0.446 Uiso 1 1 calc R . .
H21B H 0.9429 0.5613 0.3178 0.446 Uiso 1 1 calc R . .
H21C H 0.8356 0.6123 0.3287 0.446 Uiso 1 1 calc R . .
C22 C 0.9863(18) 0.8294(11) 0.0527(11) 0.265(15) Uani 1 1 d . . .
H22A H 0.9380 0.8500 0.0113 0.318 Uiso 1 1 calc R . .
H22B H 0.9729 0.8646 0.0914 0.318 Uiso 1 1 calc R . .
C23 C 1.0811(13) 0.8508(7) 0.0407(8) 0.138(5) Uani 1 1 d . . .
H23A H 1.0925 0.8174 0.0005 0.166 Uiso 1 1 calc R . .
H23B H 1.1295 0.8277 0.0809 0.166 Uiso 1 1 calc R . .
C24 C 1.1433(18) 0.9182(11) 0.0272(11) 0.214(10) Uani 1 1 d . . .
H24A H 1.0977 0.9371 -0.0159 0.257 Uiso 1 1 calc R . .
H24B H 1.1227 0.9530 0.0644 0.257 Uiso 1 1 calc R . .
C25 C 1.2416(18) 0.9483(12) 0.0183(14) 0.282(16) Uani 1 1 d . . .
H25A H 1.2322 1.0033 0.0057 0.423 Uiso 1 1 calc R . .
H25B H 1.2721 0.9204 -0.0193 0.423 Uiso 1 1 calc R . .
H25C H 1.2931 0.9435 0.0618 0.423 Uiso 1 1 calc R . .
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
Te Mo 2.8068(12) . ?
Te Cr 2.953(2) . ?
Te Mo 3.0578(17) 3_665 ?
Mo C1 1.998(11) . ?
Mo C4 2.003(11) . ?
Mo C3 2.047(11) . ?
Mo C2 2.187(12) . ?
Mo Te 3.0577(17) 3_665 ?
Cr C6 1.873(12) . ?
Cr C5 1.896(14) . ?
Cr C8 1.929(15) . ?
Cr C7 1.947(17) . ?
Cr C9 1.985(12) . ?
O1 C1 1.119(11) . ?
O2 C2 1.235(12) . ?
O3 C3 1.154(11) . ?
O4 C4 1.151(10) . ?
O5 C5 1.167(14) . ?
O6 C6 1.137(13) . ?
O7 C7 1.175(15) . ?
O8 C8 1.160(14) . ?
O9 C9 1.232(12) . ?
N C14 1.446(16) . ?
N C22 1.461(16) . ?
N C10 1.478(15) . ?
N C18 1.604(16) . ?
C10 C11 1.420(19) . ?
C11 C12 1.376(17) . ?
C12 C13 1.41(2) . ?
C14 C15 1.32(2) . ?
C15 C16 1.43(2) . ?
C16 C17 1.34(2) . ?
C18 C19 1.320(19) . ?
C19 C20 1.52(2) . ?
C20 C21 1.31(2) . ?
C22 C23 1.226(16) . ?
C23 C24 1.395(18) . ?
C24 C25 1.298(19) . ?
