#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:36:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179979 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/73/7027376.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7027376
loop_
_publ_author_name
'Levason, William'
'Orchard, Simon D.'
'Reid, Gillian'
'Tolhurst, Vicki-Ann'
_publ_section_title
;
 Platinum metal ditelluroether complexes: synthesis, spectroscopic and
 structural studies of [M(L--L)2][PF6]2 [M = Pd or Pt,
 L--L = RTe(CH2)3TeR (R = Me or Ph) or
 C6H4(TeMe)2-o], [Rh(L--L)2Cl2]PF6, [Ru(L--L)2X2] (X = Cl,
 Br or I) and [Ru(L--L)2(PPh3)Cl]PF6
;
_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2071
_journal_paper_doi               10.1039/a901942a
_journal_year                    1999
_chemical_formula_moiety         C30H32Cl2RuTe4
_chemical_formula_sum            'C32 H38 Cl8 Ru Te4'
_chemical_formula_weight         1317.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.60
_cell_angle_beta                 107.14
_cell_angle_gamma                102.42
_cell_formula_units_Z            1
_cell_length_a                   10.3523(4)
_cell_length_b                   10.7860(4)
_cell_length_c                   11.1139(5)
_cell_measurement_temperature    293(2)
_cell_volume                     993.42(7)
_computing_data_collection       'DENZO (Otwinowski and Minor, 1997)'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1059
_diffrn_reflns_av_sigmaI/netI    0.0895
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18694
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    3.835
_exptl_absorpt_correction_T_max  0.458
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   SORTAV
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    -
_exptl_crystal_description       'orange block'
_exptl_crystal_F_000             618
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.025
_refine_diff_density_max         2.267
_refine_diff_density_min         -2.306
_refine_diff_density_rms         0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         5594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0661P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1304
_reflns_number_gt                4116
_reflns_number_total             5594
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            901942asup1.cif
_cod_data_source_block           vt75a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        993.33(7)
_cod_database_code               7027376
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Te1 Te 0.26719(4) 0.08358(4) 0.19326(4) 0.02237(11) Uani 1 1 d .
Te2 Te 0.09554(4) 0.24259(4) -0.00479(4) 0.02229(11) Uani 1 1 d .
Ru1 Ru 0.0000 0.0000 0.0000 0.01833(14) Uani 1 2 d S
Cl1 Cl -0.05032(15) 0.14352(14) 0.20450(14) 0.0237(3) Uani 1 1 d .
Cl2 Cl 0.2458(2) 0.34114(19) -0.3586(2) 0.0458(4) Uani 1 1 d .
Cl3 Cl 0.3437(2) 0.4981(2) -0.4933(2) 0.0492(4) Uani 1 1 d .
Cl4 Cl 0.17119(16) 0.59083(16) -0.33913(17) 0.0332(3) Uani 1 1 d .
C11 C 0.3212(6) -0.1029(6) 0.1729(6) 0.0256(12) Uani 1 1 d .
H11 H 0.2946 -0.0245 0.1776 0.047(5) Uiso 1 1 calc R
C12 C 0.2577(6) -0.2372(6) 0.0404(6) 0.0244(12) Uani 1 1 d .
H12 H 0.1904 -0.2485 -0.0441 0.047(5) Uiso 1 1 calc R
C13 C 0.2963(6) -0.3533(6) 0.0367(7) 0.0288(13) Uani 1 1 d .
H13 H 0.2523 -0.4440 -0.0508 0.047(5) Uiso 1 1 calc R
C14 C 0.3994(7) -0.3372(7) 0.1607(7) 0.0329(14) Uani 1 1 d .
H14 H 0.4247 -0.4164 0.1556 0.047(5) Uiso 1 1 calc R
C15 C 0.4638(7) -0.2050(7) 0.2903(8) 0.0387(15) Uani 1 1 d .
H15 H 0.5336 -0.1939 0.3734 0.047(5) Uiso 1 1 calc R
C16 C 0.4246(7) -0.0858(7) 0.2982(7) 0.0375(15) Uani 1 1 d .
H16 H 0.4673 0.0040 0.3865 0.047(5) Uiso 1 1 calc R
C1 C 0.4077(6) 0.1313(7) 0.0955(8) 0.0330(14) Uani 1 1 d .
H1A H 0.5061 0.1469 0.1551 0.047(5) Uiso 1 1 calc R
H1B H 0.3741 0.0450 -0.0006 0.047(5) Uiso 1 1 calc R
C2 C 0.4151(6) 0.2631(7) 0.0781(8) 0.0372(15) Uani 1 1 d .
H2A H 0.5026 0.2947 0.0653 0.047(5) Uiso 1 1 calc R
H2B H 0.4248 0.3435 0.1680 0.047(5) Uiso 1 1 calc R
C3 C 0.2828(6) 0.2360(7) -0.0501(7) 0.0282(12) Uani 1 1 d .
H3A H 0.2555 0.1400 -0.1345 0.047(5) Uiso 1 1 calc R
H3B H 0.3104 0.3102 -0.0756 0.047(5) Uiso 1 1 calc R
C21 C -0.0256(6) 0.2123(6) -0.2153(6) 0.0255(12) Uani 1 1 d .
H21 H 0.0258 0.2230 -0.1251 0.047(5) Uiso 1 1 calc R
C22 C -0.0590(6) 0.3282(6) -0.2209(7) 0.0289(13) Uani 1 1 d .
H22 H -0.0297 0.4157 -0.1337 0.047(5) Uiso 1 1 calc R
C23 C -0.1337(7) 0.3170(7) -0.3513(7) 0.0322(14) Uani 1 1 d .
H23 H -0.1545 0.3958 -0.3537 0.047(5) Uiso 1 1 calc R
C24 C -0.1782(8) 0.1833(8) -0.4816(7) 0.0385(15) Uani 1 1 d .
H24 H -0.2305 0.1725 -0.5717 0.047(5) Uiso 1 1 calc R
C25 C -0.1448(7) 0.0678(7) -0.4767(7) 0.0331(14) Uani 1 1 d .
H25 H -0.1737 -0.0199 -0.5637 0.047(5) Uiso 1 1 calc R
C26 C -0.0685(6) 0.0811(7) -0.3434(7) 0.0293(13) Uani 1 1 d .
H26 H -0.0467 0.0029 -0.3404 0.047(5) Uiso 1 1 calc R
C4 C 0.2006(7) 0.4375(7) -0.4487(7) 0.0329(14) Uani 1 1 d .
H4 H 0.1105 0.3704 -0.5397 0.047(5) Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Te Te -0.5308 1.6751 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C11 Te1 C1 89.9(2) . .
C11 Te1 Ru1 111.38(15) . .
C1 Te1 Ru1 105.15(17) . .
C21 Te2 C3 91.2(2) . .
C21 Te2 Ru1 110.93(14) . .
C3 Te2 Ru1 104.46(16) . .
Cl1 Ru1 Cl1 180.00(6) 2 .
Cl1 Ru1 Te2 87.62(3) 2 2
Cl1 Ru1 Te2 92.38(3) . 2
Cl1 Ru1 Te2 92.38(3) 2 .
Cl1 Ru1 Te2 87.62(3) . .
Te2 Ru1 Te2 180.0 2 .
Cl1 Ru1 Te1 92.29(3) 2 .
Cl1 Ru1 Te1 87.71(3) . .
Te2 Ru1 Te1 92.745(11) 2 .
Te2 Ru1 Te1 87.255(11) . .
Cl1 Ru1 Te1 87.71(3) 2 2
Cl1 Ru1 Te1 92.29(3) . 2
Te2 Ru1 Te1 87.255(11) 2 2
Te2 Ru1 Te1 92.745(11) . 2
Te1 Ru1 Te1 180.000(17) . 2
C16 C11 C12 120.1(5) . .
C16 C11 Te1 117.5(4) . .
C12 C11 Te1 122.4(4) . .
C13 C12 C11 119.0(5) . .
C12 C13 C14 121.3(5) . .
C15 C14 C13 120.0(6) . .
C14 C15 C16 120.0(6) . .
C11 C16 C15 119.6(6) . .
C2 C1 Te1 115.5(4) . .
C1 C2 C3 114.6(5) . .
C2 C3 Te2 113.5(4) . .
C26 C21 C22 120.1(5) . .
C26 C21 Te2 121.1(4) . .
C22 C21 Te2 118.7(4) . .
C23 C22 C21 121.7(6) . .
C22 C23 C24 118.2(6) . .
C25 C24 C23 120.3(6) . .
C24 C25 C26 120.7(6) . .
C21 C26 C25 118.9(6) . .
Cl4 C4 Cl2 111.3(3) . .
Cl4 C4 Cl3 109.2(3) . .
Cl2 C4 Cl3 110.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Te1 C11 2.142(5) .
Te1 C1 2.153(6) .
Te1 Ru1 2.6247(3) .
Te2 C21 2.147(6) .
Te2 C3 2.150(6) .
Te2 Ru1 2.6194(3) .
Ru1 Cl1 2.4389(13) 2
Ru1 Cl1 2.4389(13) .
Ru1 Te2 2.6194(3) 2
Ru1 Te1 2.6247(3) 2
Cl2 C4 1.761(6) .
Cl3 C4 1.777(7) .
Cl4 C4 1.752(6) .
C11 C16 1.393(8) .
C11 C12 1.393(8) .
C12 C13 1.383(8) .
C13 C14 1.386(8) .
C14 C15 1.367(9) .
C15 C16 1.407(9) .
C1 C2 1.502(8) .
C2 C3 1.523(8) .
C21 C26 1.380(8) .
C21 C22 1.387(8) .
C22 C23 1.366(9) .
C23 C24 1.404(9) .
C24 C25 1.380(9) .
C25 C26 1.386(9) .
