#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:05:40 +0100 (vie 25 de mar de 2016) $
#$Revision: 179951 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/46/7024622.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_7024622
loop_
_publ_author_name
'Shieh, Minghuey'
'Chu, Yen-Yi'
'Miu, Chia-Yeh'
'Wu, Pei-Fan'
'Zeng, Tsau-Ming'
_publ_section_title
;
 Bimetallic Ru-Cu tellurido complexes: controlled synthesis and
 electrochemical studies of copper halide-TeRu(5) and Te(2)Ru(4) clusters.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1492
_journal_page_last               1503
_journal_paper_doi               10.1039/b919176c
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C58 H40 Cu2 I2 O10 P2 Ru4 Te2'
_chemical_formula_sum            'C58 H40 Cu2 I2 O10 P2 Ru4 Te2'
_chemical_formula_weight         1999.20
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                101.2530(10)
_cell_angle_beta                 110.9180(10)
_cell_angle_gamma                98.297(2)
_cell_formula_units_Z            1
_cell_length_a                   10.6181(3)
_cell_length_b                   12.1029(3)
_cell_length_c                   13.6619(5)
_cell_measurement_reflns_used    15718
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.037
_cell_volume                     1563.96(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'HKL Denzo and Scalepack'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.1027
_diffrn_reflns_av_sigmaI/netI    0.0862
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19514
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    3.615
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
?
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             942
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.181
_refine_diff_density_min         -2.074
_refine_diff_density_rms         0.395
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0739P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1346
_reflns_number_gt                3920
_reflns_number_total             5482
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b919176c.txt
_cod_data_source_block           compound_5c
_cod_database_code               7024622
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
I1 I 0.05775(7) 0.77733(6) 0.36190(5) 0.0495(2) Uani 1 1 d .
Te1 Te 0.12890(5) 1.12506(4) 0.09963(4) 0.03179(18) Uani 1 1 d .
Ru1 Ru -0.10034(7) 0.99264(5) 0.10341(5) 0.02913(19) Uani 1 1 d .
Ru2 Ru 0.12476(7) 0.89328(6) 0.06003(6) 0.0312(2) Uani 1 1 d .
Cu1 Cu 0.03889(11) 0.86288(9) 0.21105(9) 0.0395(3) Uani 1 1 d .
P1 P 0.4408(2) 0.52171(18) 0.26469(18) 0.0297(5) Uani 1 1 d .
O1 O 0.3064(8) 0.8560(7) -0.0655(7) 0.082(3) Uani 1 1 d .
O2 O -0.0346(7) 1.0974(6) 0.3402(6) 0.0553(18) Uani 1 1 d .
O3 O -0.3434(7) 0.8288(6) 0.1004(6) 0.067(2) Uani 1 1 d .
O4 O 0.0770(7) 0.6339(6) 0.0322(6) 0.0593(19) Uani 1 1 d .
O5 O 0.3947(8) 0.9364(8) 0.2544(7) 0.084(3) Uani 1 1 d .
C1 C 0.2200(10) 0.8947(8) -0.0479(8) 0.048(2) Uani 1 1 d .
C2 C -0.0560(8) 1.0564(7) 0.2513(8) 0.036(2) Uani 1 1 d .
C3 C -0.2499(9) 0.8884(8) 0.1010(7) 0.042(2) Uani 1 1 d .
C4 C 0.0940(9) 0.7323(9) 0.0439(7) 0.042(2) Uani 1 1 d .
C5 C 0.2915(10) 0.9191(8) 0.1820(8) 0.049(2) Uani 1 1 d .
C6 C 0.3798(8) 0.5234(7) 0.1241(7) 0.0293(18) Uani 1 1 d .
C7 C 0.2846(8) 0.4287(7) 0.0445(7) 0.036(2) Uani 1 1 d .
H7 H 0.2493 0.3655 0.0639 0.043 Uiso 1 1 calc R
C8 C 0.2422(9) 0.4277(8) -0.0628(8) 0.044(2) Uani 1 1 d .
H8 H 0.1775 0.3640 -0.1158 0.053 Uiso 1 1 calc R
C9 C 0.2933(9) 0.5182(8) -0.0924(8) 0.042(2) Uani 1 1 d .
H9 H 0.2658 0.5159 -0.1656 0.051 Uiso 1 1 calc R
C10 C 0.3858(9) 0.6136(8) -0.0145(8) 0.040(2) Uani 1 1 d .
H10 H 0.4194 0.6764 -0.0354 0.048 Uiso 1 1 calc R
C11 C 0.4293(8) 0.6175(7) 0.0937(7) 0.036(2) Uani 1 1 d .
H11 H 0.4914 0.6829 0.1462 0.044 Uiso 1 1 calc R
C12 C 0.5235(8) 0.6650(7) 0.3527(7) 0.033(2) Uani 1 1 d .
C13 C 0.6517(9) 0.7224(8) 0.3570(8) 0.042(2) Uani 1 1 d .
H13 H 0.6945 0.6851 0.3160 0.050 Uiso 1 1 calc R
C14 C 0.7131(10) 0.8339(8) 0.4221(8) 0.052(3) Uani 1 1 d .
H14 H 0.7965 0.8723 0.4236 0.062 Uiso 1 1 calc R
C15 C 0.6530(11) 0.8882(8) 0.4841(8) 0.057(3) Uani 1 1 d .
H15 H 0.6957 0.9631 0.5282 0.068 Uiso 1 1 calc R
C16 C 0.5271(11) 0.8317(8) 0.4817(8) 0.051(3) Uani 1 1 d .
H16 H 0.4870 0.8687 0.5251 0.061 Uiso 1 1 calc R
C17 C 0.4611(9) 0.7197(7) 0.4142(7) 0.039(2) Uani 1 1 d .
H17 H 0.3761 0.6827 0.4110 0.047 Uiso 1 1 calc R
C18 C 0.2931(8) 0.4619(7) 0.2877(7) 0.0328(19) Uani 1 1 d .
C19 C 0.1684(9) 0.4922(8) 0.2417(8) 0.044(2) Uani 1 1 d .
H19 H 0.1619 0.5454 0.2003 0.053 Uiso 1 1 calc R
C20 C 0.0548(9) 0.4438(9) 0.2572(9) 0.055(3) Uani 1 1 d .
H20 H -0.0285 0.4651 0.2274 0.066 Uiso 1 1 calc R
C21 C 0.0633(10) 0.3626(8) 0.3174(8) 0.048(2) Uani 1 1 d .
H21 H -0.0148 0.3285 0.3263 0.058 Uiso 1 1 calc R
C22 C 0.1859(9) 0.3329(7) 0.3635(7) 0.040(2) Uani 1 1 d .
H22 H 0.1916 0.2795 0.4045 0.048 Uiso 1 1 calc R
C23 C 0.3001(8) 0.3813(7) 0.3493(6) 0.033(2) Uani 1 1 d .
H23 H 0.3835 0.3607 0.3809 0.040 Uiso 1 1 calc R
C24 C 0.5570(8) 0.4263(7) 0.2928(7) 0.034(2) Uani 1 1 d .
C25 C 0.6776(9) 0.4573(8) 0.3884(7) 0.040(2) Uani 1 1 d .
H25 H 0.7075 0.5327 0.4330 0.048 Uiso 1 1 calc R
C26 C 0.7519(10) 0.3755(9) 0.4161(8) 0.052(3) Uani 1 1 d .
H26 H 0.8309 0.3962 0.4804 0.062 Uiso 1 1 calc R
C27 C 0.7127(10) 0.2668(9) 0.3522(8) 0.052(3) Uani 1 1 d .
H27 H 0.7637 0.2129 0.3732 0.062 Uiso 1 1 calc R
C28 C 0.5960(10) 0.2339(8) 0.2546(8) 0.046(2) Uani 1 1 d .
H28 H 0.5704 0.1591 0.2096 0.055 Uiso 1 1 calc R
C29 C 0.5179(8) 0.3148(7) 0.2252(7) 0.036(2) Uani 1 1 d .
H29 H 0.4398 0.2937 0.1603 0.044 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
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'
O O 0.0106 0.0060 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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
Ru1 Te1 Ru2 61.55(2) . 2_575
Ru1 Te1 Ru2 66.70(2) . .
Ru2 Te1 Ru2 97.21(2) 2_575 .
Ru1 Te1 Ru1 97.26(2) . 2_575
Ru2 Te1 Ru1 66.59(2) 2_575 2_575
Ru2 Te1 Ru1 61.39(2) . 2_575
C3 Ru1 C2 87.9(4) . .
C3 Ru1 C1 93.3(4) . 2_575
C2 Ru1 C1 96.0(4) . 2_575
C3 Ru1 Cu1 81.8(3) . .
C2 Ru1 Cu1 72.4(3) . .
C1 Ru1 Cu1 167.5(3) 2_575 .
C3 Ru1 Te1 173.8(3) . .
C2 Ru1 Te1 95.3(2) . .
C1 Ru1 Te1 91.7(3) 2_575 .
Cu1 Ru1 Te1 94.10(3) . .
C3 Ru1 Te1 93.1(3) . 2_575
C2 Ru1 Te1 169.1(3) . 2_575
C1 Ru1 Te1 94.7(3) 2_575 2_575
Cu1 Ru1 Te1 96.98(3) . 2_575
Te1 Ru1 Te1 82.74(2) . 2_575
C3 Ru1 Ru2 122.3(3) . 2_575
C2 Ru1 Ru2 128.7(3) . 2_575
C1 Ru1 Ru2 47.3(3) 2_575 2_575
Cu1 Ru1 Ru2 144.38(4) . 2_575
Te1 Ru1 Ru2 59.26(2) . 2_575
Te1 Ru1 Ru2 59.21(2) 2_575 2_575
C3 Ru1 Ru2 117.1(3) . .
C2 Ru1 Ru2 113.5(2) . .
C1 Ru1 Ru2 137.2(3) 2_575 .
Cu1 Ru1 Ru2 54.52(3) . .
Te1 Ru1 Ru2 56.73(2) . .
Te1 Ru1 Ru2 56.58(2) 2_575 .
Ru2 Ru1 Ru2 89.94(2) 2_575 .
C5 Ru2 C4 91.0(4) . .
C5 Ru2 C1 94.4(4) . .
C4 Ru2 C1 96.0(4) . .
C5 Ru2 Cu1 77.3(3) . .
C4 Ru2 Cu1 75.5(3) . .
C1 Ru2 Cu1 167.8(3) . .
C5 Ru2 Te1 172.4(3) . 2_575
C4 Ru2 Te1 93.1(3) . 2_575
C1 Ru2 Te1 91.6(3) . 2_575
Cu1 Ru2 Te1 97.49(3) . 2_575
C5 Ru2 Te1 91.9(3) . .
C4 Ru2 Te1 168.5(3) . .
C1 Ru2 Te1 94.9(3) . .
Cu1 Ru2 Te1 94.27(3) . .
Te1 Ru2 Te1 82.79(2) 2_575 .
C5 Ru2 Ru1 122.5(3) . 2_575
C4 Ru2 Ru1 127.2(3) . 2_575
C1 Ru2 Ru1 47.3(3) . 2_575
Cu1 Ru2 Ru1 144.89(4) . 2_575
Te1 Ru2 Ru1 59.18(2) 2_575 2_575
Te1 Ru2 Ru1 59.40(2) . 2_575
C5 Ru2 Ru1 115.6(3) . .
C4 Ru2 Ru1 112.3(3) . .
C1 Ru2 Ru1 137.2(3) . .
Cu1 Ru2 Ru1 54.92(3) . .
Te1 Ru2 Ru1 56.83(2) 2_575 .
Te1 Ru2 Ru1 56.57(2) . .
Ru1 Ru2 Ru1 90.06(2) 2_575 .
I1 Cu1 Ru2 148.49(5) . .
I1 Cu1 Ru1 140.95(5) . .
Ru2 Cu1 Ru1 70.56(3) . .
C18 P1 C12 110.7(4) . .
C18 P1 C6 107.0(4) . .
C12 P1 C6 111.0(4) . .
C18 P1 C24 106.4(4) . .
C12 P1 C24 110.4(4) . .
C6 P1 C24 111.2(4) . .
O1 C1 Ru2 137.5(8) . .
O1 C1 Ru1 136.9(8) . 2_575
Ru2 C1 Ru1 85.4(3) . 2_575
O2 C2 Ru1 176.7(8) . .
O3 C3 Ru1 177.1(8) . .
O4 C4 Ru2 178.2(8) . .
O5 C5 Ru2 177.9(9) . .
C7 C6 C11 119.0(8) . .
C7 C6 P1 120.1(6) . .
C11 C6 P1 120.9(6) . .
C8 C7 C6 120.3(8) . .
C8 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
C9 C8 C7 120.6(9) . .
C9 C8 H8 119.7 . .
C7 C8 H8 119.7 . .
C8 C9 C10 120.0(9) . .
C8 C9 H9 120.0 . .
C10 C9 H9 120.0 . .
C9 C10 C11 120.8(8) . .
C9 C10 H10 119.6 . .
C11 C10 H10 119.6 . .
C10 C11 C6 119.3(8) . .
C10 C11 H11 120.3 . .
C6 C11 H11 120.3 . .
C17 C12 C13 120.1(8) . .
C17 C12 P1 120.2(6) . .
C13 C12 P1 119.7(6) . .
C14 C13 C12 119.7(8) . .
C14 C13 H13 120.1 . .
C12 C13 H13 120.1 . .
C15 C14 C13 120.6(9) . .
C15 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
C14 C15 C16 120.2(9) . .
C14 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
C17 C16 C15 120.2(9) . .
C17 C16 H16 119.9 . .
C15 C16 H16 119.9 . .
C12 C17 C16 119.2(8) . .
C12 C17 H17 120.4 . .
C16 C17 H17 120.4 . .
C19 C18 C23 119.0(8) . .
C19 C18 P1 120.1(6) . .
C23 C18 P1 120.8(6) . .
C20 C19 C18 119.8(9) . .
C20 C19 H19 120.1 . .
C18 C19 H19 120.1 . .
C19 C20 C21 120.3(9) . .
C19 C20 H20 119.8 . .
C21 C20 H20 119.8 . .
C22 C21 C20 120.2(8) . .
C22 C21 H21 119.9 . .
C20 C21 H21 119.9 . .
C23 C22 C21 120.1(8) . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C22 C23 C18 120.6(8) . .
C22 C23 H23 119.7 . .
C18 C23 H23 119.7 . .
C29 C24 C25 119.1(7) . .
C29 C24 P1 119.2(6) . .
C25 C24 P1 121.3(7) . .
C26 C25 C24 119.7(9) . .
C26 C25 H25 120.2 . .
C24 C25 H25 120.2 . .
C27 C26 C25 121.4(9) . .
C27 C26 H26 119.3 . .
C25 C26 H26 119.3 . .
C26 C27 C28 120.5(9) . .
C26 C27 H27 119.7 . .
C28 C27 H27 119.7 . .
C27 C28 C29 119.3(9) . .
C27 C28 H28 120.4 . .
C29 C28 H28 120.4 . .
C24 C29 C28 120.0(8) . .
C24 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu1 2.4408(12) .
Te1 Ru1 2.7372(8) .
Te1 Ru2 2.7395(9) 2_575
Te1 Ru2 2.7421(8) .
Te1 Ru1 2.7474(8) 2_575
Ru1 C3 1.866(10) .
Ru1 C2 1.872(10) .
Ru1 C1 2.065(9) 2_575
Ru1 Cu1 2.6141(12) .
Ru1 Te1 2.7474(8) 2_575
Ru1 Ru2 2.8023(9) 2_575
Ru1 Ru2 3.0121(9) .
Ru2 C5 1.881(10) .
Ru2 C4 1.884(10) .
Ru2 C1 2.066(9) .
Ru2 Cu1 2.6012(13) .
Ru2 Te1 2.7395(9) 2_575
Ru2 Ru1 2.8023(9) 2_575
P1 C18 1.788(8) .
P1 C12 1.793(8) .
P1 C6 1.799(8) .
P1 C24 1.802(8) .
O1 C1 1.165(9) .
O2 C2 1.144(10) .
O3 C3 1.136(10) .
O4 C4 1.148(10) .
O5 C5 1.142(11) .
C1 Ru1 2.065(9) 2_575
C6 C7 1.383(11) .
C6 C11 1.384(11) .
C7 C8 1.368(12) .
C7 H7 0.9300 .
C8 C9 1.347(13) .
C8 H8 0.9300 .
C9 C10 1.370(12) .
C9 H9 0.9300 .
C10 C11 1.372(12) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C17 1.375(11) .
C12 C13 1.412(11) .
C13 C14 1.379(12) .
C13 H13 0.9300 .
C14 C15 1.359(14) .
C14 H14 0.9300 .
C15 C16 1.397(14) .
C15 H15 0.9300 .
C16 C17 1.398(12) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.386(11) .
C18 C23 1.400(11) .
C19 C20 1.367(12) .
C19 H19 0.9300 .
C20 C21 1.392(13) .
C20 H20 0.9300 .
C21 C22 1.363(13) .
C21 H21 0.9300 .
C22 C23 1.364(11) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 C29 1.388(11) .
C24 C25 1.402(12) .
C25 C26 1.380(12) .
C25 H25 0.9300 .
C26 C27 1.342(13) .
C26 H26 0.9300 .
C27 C28 1.393(13) .
C27 H27 0.9300 .
C28 C29 1.399(11) .
C28 H28 0.9300 .
C29 H29 0.9300 .
