#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1100763.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_1100763
_publ_requested_journal          'Inorganic Chemistry'
loop_
_publ_author_name
'Sergey M. Dibrov'
'Bin Deng'
'Donald E. Ellis'
'James A. Ibers'
_publ_section_title
;
Synthesis and Structural Characterization of Some Selenoruthenates
and Telluroruthenates
;
_chemical_formula_sum            'C47 H42 Cl2 P2 Ru2 Te6'
_chemical_formula_weight         1707.39
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a                   9.3753(16)
_cell_length_b                   14.520(2)
_cell_length_c                   19.117(3)
_cell_angle_alpha                81.536(3)
_cell_angle_beta                 83.552(3)
_cell_angle_gamma                74.870(3)
_cell_volume                     2477.5(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    8584
_cell_measurement_theta_min      1.46
_cell_measurement_theta_max      27.18
_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.042
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1576
_exptl_absorpt_coefficient_mu    4.277
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.43897
_exptl_absorpt_correction_T_max  0.84811
_exptl_absorpt_process_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker 1000-CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18061
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         27.18
_reflns_number_total             7678
_reflns_number_gt                5759
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0874P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7678
_refine_ls_number_parameters     532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1459
_refine_ls_wR_factor_gt          0.1279
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
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
Ru1 Ru 0.89326(9) -0.00222(6) 0.31200(4) 0.0186(2) Uani 1 1 d . . .
Ru2 Ru 0.34319(9) 0.35904(6) 0.40279(4) 0.0174(2) Uani 1 1 d . . .
Te1 Te 0.63701(8) -0.04597(5) 0.31303(4) 0.0273(2) Uani 1 1 d . . .
Te2 Te 0.45957(8) 0.05776(5) 0.41113(4) 0.0266(2) Uani 1 1 d . . .
Te3 Te 0.44287(7) 0.22602(5) 0.32250(3) 0.01862(19) Uani 1 1 d . . .
Te4 Te 0.78026(7) 0.17891(5) 0.30956(3) 0.01941(19) Uani 1 1 d . . .
Te5 Te 0.77982(8) 0.21642(5) 0.44514(4) 0.0263(2) Uani 1 1 d . . .
Te6 Te 0.60181(7) 0.39456(5) 0.41569(4) 0.02069(19) Uani 1 1 d . . .
P1 P 0.9224(3) 0.01808(19) 0.19042(14) 0.0205(6) Uani 1 1 d . . .
P2 P 0.3038(3) 0.47307(19) 0.30627(14) 0.0192(6) Uani 1 1 d . . .
C1 C 1.1286(12) -0.0535(8) 0.3328(6) 0.029(3) Uani 1 1 d . . .
H1 H 1.2039 -0.0370 0.2996 0.035 Uiso 1 1 calc R . .
C2 C 1.0713(11) -0.1368(8) 0.3350(6) 0.029(3) Uani 1 1 d . . .
H2 H 1.1020 -0.1858 0.3047 0.035 Uiso 1 1 calc R . .
C3 C 0.9614(12) -0.1305(8) 0.3910(6) 0.032(3) Uani 1 1 d . . .
H3 H 0.9036 -0.1759 0.4050 0.038 Uiso 1 1 calc R . .
C4 C 0.9479(13) -0.0483(8) 0.4237(6) 0.032(3) Uani 1 1 d . . .
H4 H 0.8801 -0.0278 0.4625 0.039 Uiso 1 1 calc R . .
C5 C 1.0557(13) -0.0010(8) 0.3874(6) 0.032(3) Uani 1 1 d . . .
H5 H 1.0745 0.0562 0.3986 0.039 Uiso 1 1 calc R . .
C6 C 1.0408(11) -0.0861(8) 0.1496(5) 0.022(2) Uani 1 1 d . . .
C7 C 1.1527(13) -0.0782(8) 0.0978(6) 0.029(3) Uani 1 1 d . . .
H7 H 1.1728 -0.0172 0.0828 0.035 Uiso 1 1 calc R . .
C8 C 1.2359(14) -0.1575(9) 0.0673(6) 0.038(3) Uani 1 1 d . . .
H8 H 1.3150 -0.1512 0.0327 0.046 Uiso 1 1 calc R . .
C9 C 1.2048(13) -0.2457(9) 0.0868(6) 0.036(3) Uani 1 1 d . . .
H9 H 1.2602 -0.3000 0.0648 0.043 Uiso 1 1 calc R . .
C10 C 1.0910(14) -0.2549(8) 0.1393(6) 0.036(3) Uani 1 1 d . . .
H10 H 1.0681 -0.3154 0.1523 0.043 Uiso 1 1 calc R . .
C11 C 1.0124(12) -0.1774(8) 0.1722(6) 0.029(3) Uani 1 1 d . . .
H11 H 0.9395 -0.1848 0.2099 0.035 Uiso 1 1 calc R . .
C12 C 0.7553(11) 0.0450(7) 0.1425(5) 0.019(2) Uani 1 1 d . . .
C13 C 0.6557(11) 0.1354(8) 0.1406(6) 0.026(3) Uani 1 1 d . . .
H13 H 0.6833 0.1855 0.1585 0.031 Uiso 1 1 calc R . .
C14 C 0.5186(12) 0.1551(8) 0.1137(6) 0.027(3) Uani 1 1 d . . .
H14 H 0.4531 0.2172 0.1143 0.032 Uiso 1 1 calc R . .
C15 C 0.4783(13) 0.0856(8) 0.0866(6) 0.032(3) Uani 1 1 d . . .
H15 H 0.3841 0.0992 0.0682 0.038 Uiso 1 1 calc R . .
C16 C 0.5715(13) -0.0037(9) 0.0854(7) 0.041(3) Uani 1 1 d . . .
H16 H 0.5413 -0.0516 0.0661 0.049 Uiso 1 1 calc R . .
C17 C 0.7131(12) -0.0263(8) 0.1127(6) 0.027(3) Uani 1 1 d . . .
H17 H 0.7781 -0.0883 0.1110 0.033 Uiso 1 1 calc R . .
C18 C 1.0059(11) 0.1169(7) 0.1510(5) 0.018(2) Uani 1 1 d . . .
C19 C 1.0892(11) 0.1539(8) 0.1910(6) 0.024(3) Uani 1 1 d . . .
H19 H 1.1073 0.1253 0.2382 0.029 Uiso 1 1 calc R . .
C20 C 1.1444(13) 0.2306(8) 0.1630(6) 0.031(3) Uani 1 1 d . . .
H20 H 1.2053 0.2523 0.1902 0.037 Uiso 1 1 calc R . .
C21 C 1.1137(12) 0.2779(8) 0.0956(6) 0.032(3) Uani 1 1 d . . .
H21 H 1.1465 0.3341 0.0778 0.038 Uiso 1 1 calc R . .
C22 C 1.0341(13) 0.2406(8) 0.0552(6) 0.035(3) Uani 1 1 d . . .
H22 H 1.0159 0.2700 0.0082 0.042 Uiso 1 1 calc R . .
C23 C 0.9811(12) 0.1626(7) 0.0813(5) 0.025(3) Uani 1 1 d . . .
H23 H 0.9268 0.1385 0.0523 0.030 Uiso 1 1 calc R . .
C24 C 0.1707(12) 0.4389(8) 0.4765(6) 0.031(3) Uani 1 1 d . . .
H24 H 0.1386 0.5071 0.4713 0.038 Uiso 1 1 calc R . .
C25 C 0.2860(12) 0.3812(8) 0.5160(6) 0.031(3) Uani 1 1 d . . .
H25 H 0.3468 0.4045 0.5421 0.037 Uiso 1 1 calc R . .
C26 C 0.2983(12) 0.2840(8) 0.5113(5) 0.025(3) Uani 1 1 d . . .
H26 H 0.3667 0.2305 0.5337 0.029 Uiso 1 1 calc R . .
C27 C 0.1895(12) 0.2811(8) 0.4670(6) 0.030(3) Uani 1 1 d . . .
H27 H 0.1726 0.2244 0.4540 0.036 Uiso 1 1 calc R . .
C28 C 0.1110(11) 0.3743(8) 0.4454(6) 0.029(3) Uani 1 1 d . . .
H28 H 0.0317 0.3921 0.4153 0.035 Uiso 1 1 calc R . .
C29 C 0.3842(11) 0.4451(7) 0.2169(5) 0.019(2) Uani 1 1 d . . .
C30 C 0.5399(12) 0.4086(7) 0.2090(5) 0.022(2) Uani 1 1 d . . .
H30 H 0.5948 0.3951 0.2498 0.026 Uiso 1 1 calc R . .
C31 C 0.6132(13) 0.3924(8) 0.1447(6) 0.029(3) Uani 1 1 d . . .
H31 H 0.7178 0.3687 0.1403 0.035 Uiso 1 1 calc R . .
C32 C 0.5315(14) 0.4114(8) 0.0853(6) 0.034(3) Uani 1 1 d . . .
H32 H 0.5813 0.4006 0.0401 0.041 Uiso 1 1 calc R . .
C33 C 0.3825(13) 0.4450(8) 0.0913(6) 0.032(3) Uani 1 1 d . . .
H33 H 0.3285 0.4570 0.0503 0.038 Uiso 1 1 calc R . .
C34 C 0.3082(13) 0.4620(7) 0.1568(6) 0.027(3) Uani 1 1 d . . .
H34 H 0.2034 0.4856 0.1604 0.033 Uiso 1 1 calc R . .
C35 C 0.1041(11) 0.5153(7) 0.2940(5) 0.022(2) Uani 1 1 d . . .
C36 C 0.0290(11) 0.4529(8) 0.2762(5) 0.020(2) Uani 1 1 d . . .
H36 H 0.0834 0.3913 0.2648 0.024 Uiso 1 1 calc R . .
C37 C -0.1221(13) 0.4778(9) 0.2747(6) 0.035(3) Uani 1 1 d . . .
H37 H -0.1712 0.4345 0.2611 0.042 Uiso 1 1 calc R . .
C38 C -0.2037(12) 0.5671(10) 0.2934(6) 0.035(3) Uani 1 1 d . . .
H38 H -0.3089 0.5835 0.2950 0.042 Uiso 1 1 calc R . .
C39 C -0.1296(12) 0.6324(8) 0.3096(6) 0.029(3) Uani 1 1 d . . .
H39 H -0.1841 0.6943 0.3204 0.035 Uiso 1 1 calc R . .
C40 C 0.0215(11) 0.6070(8) 0.3100(5) 0.026(3) Uani 1 1 d . . .
H40 H 0.0713 0.6515 0.3212 0.031 Uiso 1 1 calc R . .
C41 C 0.3597(10) 0.5865(7) 0.3061(5) 0.021(2) Uani 1 1 d . . .
C42 C 0.3713(11) 0.6154(7) 0.3707(5) 0.020(2) Uani 1 1 d . . .
H42 H 0.3543 0.5765 0.4137 0.024 Uiso 1 1 calc R . .
C43 C 0.4086(11) 0.7033(7) 0.3718(6) 0.027(3) Uani 1 1 d . . .
H43 H 0.4158 0.7248 0.4156 0.033 Uiso 1 1 calc R . .
C44 C 0.4341(11) 0.7568(7) 0.3090(6) 0.026(3) Uani 1 1 d . . .
H44 H 0.4621 0.8150 0.3097 0.031 Uiso 1 1 calc R . .
C45 C 0.4208(11) 0.7298(8) 0.2454(6) 0.026(3) Uani 1 1 d . . .
H45 H 0.4354 0.7698 0.2026 0.031 Uiso 1 1 calc R . .
C46 C 0.3858(11) 0.6435(7) 0.2436(6) 0.022(2) Uani 1 1 d . . .
H46 H 0.3795 0.6232 0.1993 0.027 Uiso 1 1 calc R . .
C47 C -0.2661(15) 0.6224(11) 0.1187(7) 0.055(4) Uani 1 1 d . . .
H47A H -0.3253 0.5828 0.1496 0.066 Uiso 1 1 calc R . .
H47B H -0.2294 0.6593 0.1492 0.066 Uiso 1 1 calc R . .
Cl1 Cl -0.1124(4) 0.5456(3) 0.07567(18) 0.0527(9) Uani 1 1 d . . .
Cl2 Cl -0.3785(4) 0.7017(3) 0.05884(19) 0.0640(11) Uani 1 1 d . . .