#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1100762.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_1100762
_publ_requested_journal          'Inorganic Chemistry'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  C2/c
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            'C46 H40 P2 Ru2 Te6'
_chemical_formula_weight         1622.46
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'
_symmetry_cell_setting           monoclinic
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
_cell_length_a                   25.211(2)
_cell_length_b                   13.8374(12)
_cell_length_c                   17.1079(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.5060(10)
_cell_angle_gamma                90.00
_cell_volume                     5194.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    8699
_cell_measurement_theta_min      1.74
_cell_measurement_theta_max      28.98
_exptl_crystal_description       needle
_exptl_crystal_colour            ?brown
_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.028
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2984
_exptl_absorpt_coefficient_mu    3.975
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.58003
_exptl_absorpt_correction_T_max  0.89389
_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            31234
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         28.98
_reflns_number_total             6440
_reflns_number_gt                4585
_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^)+(0.0563P)^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         6440
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1022
_refine_ls_wR_factor_gt          0.0932
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_restrained_S_all      0.975
_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 0.12148(2) 0.08085(4) 0.23728(3) 0.01829(12) Uani 1 1 d . . .
Te1 Te 0.066017(18) 0.16129(3) 0.31407(2) 0.01973(10) Uani 1 1 d . . .
Te2 Te 0.059003(18) 0.02801(3) 0.43160(3) 0.02311(11) Uani 1 1 d . . .
Te3 Te -0.035325(18) 0.12948(3) 0.42606(3) 0.02055(11) Uani 1 1 d . . .
P1 P 0.17293(7) 0.21934(12) 0.24438(11) 0.0218(3) Uani 1 1 d . . .
C1 C 0.1533(3) 0.3373(5) 0.2726(4) 0.0265(14) Uani 1 1 d . . .
C2 C 0.1977(3) 0.4013(5) 0.3303(4) 0.0287(15) Uani 1 1 d . . .
H2 H 0.2393 0.3828 0.3590 0.034 Uiso 1 1 calc R . .
C3 C 0.1818(4) 0.4926(5) 0.3465(5) 0.0413(19) Uani 1 1 d . . .
H3 H 0.2124 0.5358 0.3868 0.050 Uiso 1 1 calc R . .
C4 C 0.1217(4) 0.5196(5) 0.3039(5) 0.044(2) Uani 1 1 d . . .
H4 H 0.1106 0.5821 0.3138 0.053 Uiso 1 1 calc R . .
C5 C 0.0765(4) 0.4550(5) 0.2454(5) 0.0391(18) Uani 1 1 d . . .
H5 H 0.0347 0.4734 0.2168 0.047 Uiso 1 1 calc R . .
C6 C 0.0929(3) 0.3650(5) 0.2299(4) 0.0303(15) Uani 1 1 d . . .
H6 H 0.0624 0.3218 0.1894 0.036 Uiso 1 1 calc R . .
C7 C 0.2542(3) 0.2099(5) 0.3269(4) 0.0244(14) Uani 1 1 d . . .
C8 C 0.2702(3) 0.1876(5) 0.4160(4) 0.0323(16) Uani 1 1 d . . .
H8 H 0.2392 0.1809 0.4319 0.039 Uiso 1 1 calc R . .
C9 C 0.3308(3) 0.1754(5) 0.4810(5) 0.0358(17) Uani 1 1 d . . .
H9 H 0.3414 0.1621 0.5415 0.043 Uiso 1 1 calc R . .
C10 C 0.3755(3) 0.1826(5) 0.4574(5) 0.0391(18) Uani 1 1 d . . .
H10 H 0.4170 0.1735 0.5017 0.047 Uiso 1 1 calc R . .
C11 C 0.3611(3) 0.2028(6) 0.3708(5) 0.0411(19) Uani 1 1 d . . .
H11 H 0.3923 0.2076 0.3551 0.049 Uiso 1 1 calc R . .
C12 C 0.3002(3) 0.2163(5) 0.3057(4) 0.0275(14) Uani 1 1 d . . .
H12 H 0.2903 0.2301 0.2456 0.033 Uiso 1 1 calc R . .
C13 C 0.1737(3) 0.2507(5) 0.1399(4) 0.0243(14) Uani 1 1 d . . .
C14 C 0.1714(3) 0.3440(5) 0.1107(5) 0.0326(16) Uani 1 1 d . . .
H14 H 0.1687 0.3957 0.1451 0.039 Uiso 1 1 calc R . .
C15 C 0.1730(4) 0.3649(5) 0.0316(5) 0.0401(18) Uani 1 1 d . . .
H15 H 0.1707 0.4297 0.0118 0.048 Uiso 1 1 calc R . .
C16 C 0.1780(3) 0.2890(5) -0.0169(4) 0.0368(18) Uani 1 1 d . . .
H16 H 0.1785 0.3020 -0.0711 0.044 Uiso 1 1 calc R . .
C17 C 0.1823(3) 0.1947(5) 0.0120(5) 0.0318(16) Uani 1 1 d . . .
H17 H 0.1877 0.1434 -0.0203 0.038 Uiso 1 1 calc R . .
C18 C 0.1785(3) 0.1756(5) 0.0897(4) 0.0311(15) Uani 1 1 d . . .
H18 H 0.1793 0.1106 0.1082 0.037 Uiso 1 1 calc R . .
C19 C 0.1814(3) -0.0230(5) 0.3409(4) 0.0327(16) Uani 1 1 d . . .
H19 H 0.2026 -0.0068 0.4029 0.039 Uiso 1 1 calc R . .
C20 C 0.2023(3) -0.0104(5) 0.2793(5) 0.0353(17) Uani 1 1 d . . .
H20 H 0.2407 0.0162 0.2930 0.042 Uiso 1 1 calc R . .
C21 C 0.1578(3) -0.0431(5) 0.1945(4) 0.0282(15) Uani 1 1 d . . .
H21 H 0.1611 -0.0435 0.1415 0.034 Uiso 1 1 calc R . .
C22 C 0.1072(3) -0.0753(5) 0.2016(5) 0.0296(15) Uani 1 1 d . . .
H22 H 0.0699 -0.0997 0.1542 0.036 Uiso 1 1 calc R . .
C23 C 0.1225(3) -0.0644(4) 0.2930(5) 0.0291(15) Uani 1 1 d . . .
H23 H 0.0975 -0.0820 0.3177 0.035 Uiso 1 1 calc R . .
_cod_database_code 1100762