#------------------------------------------------------------------------------
#$Date: 2016-03-26 12:50:16 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180216 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/02/7110285.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_7110285
loop_
_publ_author_name
'Kim, Youngmee'
'Kim, Sehye'
'Kim, Sung-Jin'
'Lee, Myung Ki'
'Kim, Mieock'
'Lee, Hyungeui'
'Chin, Chong Shik'
_publ_section_title
;
 [Re6Te8(CN)6][{Ir(CO)(PPh3)2}6](OTf)2 : a new Re6 cluster-supported
 iridium(i) compound
;
_journal_issue                   15
_journal_name_full               'Chemical Communications'
_journal_page_first              1692
_journal_page_last               1693
_journal_paper_doi               10.1039/b403995e
_journal_year                    2004
_chemical_formula_sum            'C230 H180 F6 Ir6 N6 O12 P12 Re6 S2 Te8'
_chemical_formula_weight         7060.76
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   21.6325(3)
_cell_length_b                   21.6325(3)
_cell_length_c                   48.8452(12)
_cell_measurement_reflns_used    76830
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     19795.5(6)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2002)'
_computing_data_reduction        Denzo-SMN
_computing_molecular_graphics    'SHELXTL V6.12'
_computing_publication_material  'SHELXTL V6.12'
_computing_structure_refinement  'SHELXTL V6.12(Sheldrick, 2001)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offsets'
_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  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            36896
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.74
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.760
_exptl_absorpt_correction_T_max  0.614
_exptl_absorpt_correction_T_min  0.505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             9876
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         5.479
_refine_diff_density_min         -2.712
_refine_diff_density_rms         0.298
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.371
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         10080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.371
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0591
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1839
_refine_ls_wR_factor_ref         0.2042
_reflns_number_gt                7281
_reflns_number_total             10080
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b403995esup1.cif
_cod_data_source_block           '[Te8{Re-CN-Ir(CO)(PPh3)2}6](Otf)2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7110285
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Ir1 Ir 0.15162(2) 0.34382(2) 0.245706(9) 0.03890(15) Uani 1 1 d .
Re1 Re 0.28784(2) 0.583382(19) 0.189095(7) 0.02854(14) Uani 1 1 d .
Te1 Te 0.3333 0.6667 0.23419(2) 0.0327(3) Uani 1 3 d S
Te2 Te 0.24304(4) 0.50202(3) 0.143523(13) 0.03248(18) Uani 1 1 d .
P1 P 0.19511(17) 0.28028(16) 0.22162(7) 0.0439(7) Uani 1 1 d .
P2 P 0.11542(17) 0.40347(17) 0.27559(6) 0.0434(7) Uani 1 1 d .
O1 O 0.0542(5) 0.2044(5) 0.2722(2) 0.066(3) Uani 1 1 d .
N1 N 0.2093(5) 0.4373(5) 0.22440(18) 0.0370(19) Uani 1 1 d .
C1 C 0.0924(7) 0.2588(7) 0.2621(3) 0.051(3) Uani 1 1 d .
C2 C 0.2365(5) 0.4890(5) 0.2123(2) 0.034(2) Uani 1 1 d .
C11 C 0.2153(8) 0.2289(7) 0.2458(3) 0.059(3) Uani 1 1 d .
C12 C 0.1871(12) 0.1549(9) 0.2420(4) 0.091(6) Uani 1 1 d .
H12A H 0.1585 0.1309 0.2266 0.109 Uiso 1 1 calc R
C13 C 0.2025(18) 0.1188(12) 0.2616(5) 0.130(10) Uani 1 1 d .
H13A H 0.1799 0.0682 0.2614 0.156 Uiso 1 1 calc R
C14 C 0.2557(16) 0.1616(17) 0.2831(5) 0.127(10) Uani 1 1 d .
H14A H 0.2734 0.1392 0.2949 0.152 Uiso 1 1 calc R
C15 C 0.2781(12) 0.2294(13) 0.2858(4) 0.094(7) Uani 1 1 d .
H15A H 0.3093 0.2544 0.3006 0.113 Uiso 1 1 calc R
C16 C 0.2588(8) 0.2661(10) 0.2684(3) 0.072(4) Uani 1 1 d .
H16A H 0.2741 0.3151 0.2714 0.086 Uiso 1 1 calc R
C21 C 0.1348(7) 0.2168(6) 0.1962(3) 0.048(3) Uani 1 1 d .
C22 C 0.0619(9) 0.1867(7) 0.1992(3) 0.069(4) Uani 1 1 d .
H22A H 0.0448 0.2020 0.2142 0.082 Uiso 1 1 calc R
C23 C 0.0118(9) 0.1354(8) 0.1817(4) 0.074(4) Uani 1 1 d .
H23A H -0.0380 0.1129 0.1852 0.089 Uiso 1 1 calc R
C24 C 0.0400(8) 0.1184(8) 0.1579(4) 0.078(5) Uani 1 1 d .
H24A H 0.0087 0.0870 0.1443 0.094 Uiso 1 1 calc R
C25 C 0.1126(10) 0.1479(8) 0.1552(3) 0.075(5) Uani 1 1 d .
H25A H 0.1315 0.1369 0.1396 0.090 Uiso 1 1 calc R
C26 C 0.1582(8) 0.1936(6) 0.1751(3) 0.059(3) Uani 1 1 d .
H26A H 0.2077 0.2092 0.1738 0.071 Uiso 1 1 calc R
C31 C 0.2773(6) 0.3279(6) 0.2016(3) 0.047(3) Uani 1 1 d .
C32 C 0.3348(7) 0.3151(8) 0.2058(3) 0.059(3) Uani 1 1 d .
H32A H 0.3339 0.2859 0.2205 0.071 Uiso 1 1 calc R
C33 C 0.3920(8) 0.3464(8) 0.1881(3) 0.068(4) Uani 1 1 d .
H33A H 0.4309 0.3380 0.1902 0.081 Uiso 1 1 calc R
C34 C 0.3925(8) 0.3897(8) 0.1673(3) 0.065(4) Uani 1 1 d .
H34A H 0.4324 0.4116 0.1553 0.078 Uiso 1 1 calc R
C35 C 0.3362(7) 0.4019(6) 0.1634(3) 0.051(3) Uani 1 1 d .
H35A H 0.3374 0.4320 0.1490 0.062 Uiso 1 1 calc R
C36 C 0.2783(7) 0.3697(6) 0.1807(3) 0.046(3) Uani 1 1 d .
H36A H 0.2388 0.3768 0.1780 0.055 Uiso 1 1 calc R
C41 C 0.0463(8) 0.3469(7) 0.2999(3) 0.058(3) Uani 1 1 d .
C42 C -0.0189(8) 0.3457(9) 0.3008(3) 0.070(4) Uani 1 1 d .
H42A H -0.0284 0.3741 0.2886 0.084 Uiso 1 1 calc R
C43 C -0.0697(9) 0.3017(11) 0.3201(4) 0.092(6) Uani 1 1 d .
H43A H -0.1136 0.3016 0.3212 0.110 Uiso 1 1 calc R
C44 C -0.0585(10) 0.2597(8) 0.3369(4) 0.081(5) Uani 1 1 d .
H44A H -0.0952 0.2281 0.3490 0.097 Uiso 1 1 calc R
C45 C 0.0074(10) 0.2625(8) 0.3368(3) 0.074(4) Uani 1 1 d .
H45A H 0.0167 0.2347 0.3494 0.088 Uiso 1 1 calc R
C46 C 0.0583(8) 0.3059(7) 0.3184(3) 0.061(4) Uani 1 1 d .
H46A H 0.1031 0.3077 0.3183 0.073 Uiso 1 1 calc R
C51 C 0.1889(7) 0.4656(7) 0.2980(2) 0.046(3) Uani 1 1 d .
C52 C 0.1779(8) 0.4715(8) 0.3256(3) 0.062(4) Uani 1 1 d .
H52A H 0.1314 0.4430 0.3330 0.075 Uiso 1 1 calc R
C53 C 0.2321(9) 0.5174(7) 0.3424(3) 0.063(4) Uani 1 1 d .
H53A H 0.2237 0.5198 0.3613 0.076 Uiso 1 1 calc R
C54 C 0.2995(9) 0.5605(8) 0.3314(3) 0.064(4) Uani 1 1 d .
H54A H 0.3376 0.5920 0.3430 0.077 Uiso 1 1 calc R
C55 C 0.3114(8) 0.5577(7) 0.3042(3) 0.060(3) Uani 1 1 d .
H55A H 0.3575 0.5879 0.2967 0.072 Uiso 1 1 calc R
C56 C 0.2537(6) 0.5088(7) 0.2867(3) 0.052(3) Uani 1 1 d .
H56A H 0.2612 0.5070 0.2676 0.063 Uiso 1 1 calc R
C61 C 0.0798(7) 0.4552(7) 0.2600(3) 0.049(3) Uani 1 1 d .
C62 C 0.0978(8) 0.5214(8) 0.2693(3) 0.065(4) Uani 1 1 d .
H62A H 0.1336 0.5445 0.2829 0.078 Uiso 1 1 calc R
C63 C 0.0608(10) 0.5551(10) 0.2579(4) 0.083(5) Uani 1 1 d .
H63A H 0.0687 0.5990 0.2654 0.100 Uiso 1 1 calc R
C64 C 0.0161(10) 0.5264(11) 0.2372(4) 0.080(6) Uani 1 1 d .
H64A H -0.0046 0.5516 0.2291 0.096 Uiso 1 1 calc R
C65 C -0.0008(7) 0.4601(10) 0.2272(3) 0.069(4) Uani 1 1 d .
H65A H -0.0355 0.4388 0.2131 0.083 Uiso 1 1 calc R
C66 C 0.0323(7) 0.4239(8) 0.2374(3) 0.061(4) Uani 1 1 d .
H66A H 0.0236 0.3799 0.2297 0.073 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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 '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'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
C1 Ir1 N1 173.8(5) . .
C1 Ir1 P2 91.2(4) . .
N1 Ir1 P2 88.8(3) . .
C1 Ir1 P1 85.1(4) . .
N1 Ir1 P1 95.7(3) . .
P2 Ir1 P1 171.29(11) . .
C2 Re1 Te2 89.7(3) . 15
C2 Re1 Te2 90.1(3) . 14_455
Te2 Re1 Te2 178.31(3) 15 14_455
C2 Re1 Re1 133.0(3) . 15
Te2 Re1 Re1 60.442(16) 15 15
Te2 Re1 Re1 120.71(2) 14_455 15
C2 Re1 Re1 133.2(3) . 14_455
Te2 Re1 Re1 120.82(2) 15 14_455
Te2 Re1 Re1 60.341(16) 14_455 14_455
Re1 Re1 Re1 60.377(18) 15 14_455
C2 Re1 Te2 88.1(3) . .
Te2 Re1 Te2 90.922(17) 15 .
Te2 Re1 Te2 90.750(17) 14_455 .
Re1 Re1 Te2 59.62(2) 15 .
Re1 Re1 Te2 59.43(2) 14_455 .
C2 Re1 Te1 92.8(3) . .
Te2 Re1 Te1 89.250(17) 15 .
Te2 Re1 Te1 89.083(17) 14_455 .
Re1 Re1 Te1 119.743(16) 15 .
Re1 Re1 Te1 119.742(16) 14_455 .
Te2 Re1 Te1 179.08(2) . .
C2 Re1 Re1 136.9(3) . 3_565
Te2 Re1 Re1 119.76(2) 15 3_565
Te2 Re1 Re1 59.47(2) 14_455 3_565
Re1 Re1 Re1 90.0 15 3_565
Re1 Re1 Re1 59.810(9) 14_455 3_565
Te2 Re1 Re1 119.234(17) . 3_565
Te1 Re1 Re1 59.931(12) . 3_565
C2 Re1 Re1 136.8(3) . 2_665
Te2 Re1 Re1 59.77(2) 15 2_665
Te2 Re1 Re1 119.47(2) 14_455 2_665
Re1 Re1 Re1 59.811(9) 15 2_665
Re1 Re1 Re1 90.0 14_455 2_665
Te2 Re1 Re1 119.426(17) . 2_665
Te1 Re1 Re1 59.931(12) . 2_665
Re1 Re1 Re1 60.0 3_565 2_665
Re1 Te1 Re1 60.14(2) 3_565 .
Re1 Te1 Re1 60.14(2) 3_565 2_665
Re1 Te1 Re1 60.14(2) . 2_665
Re1 Te2 Re1 60.76(2) 14_455 15
Re1 Te2 Re1 60.135(19) 14_455 .
Re1 Te2 Re1 60.036(19) 15 .
C11 P1 C21 106.3(6) . .
C11 P1 C31 103.2(6) . .
C21 P1 C31 100.8(6) . .
C11 P1 Ir1 108.9(5) . .
C21 P1 Ir1 116.0(4) . .
C31 P1 Ir1 120.1(4) . .
C61 P2 C41 103.3(6) . .
C61 P2 C51 106.1(6) . .
C41 P2 C51 102.8(6) . .
C61 P2 Ir1 116.2(4) . .
C41 P2 Ir1 115.3(5) . .
C51 P2 Ir1 111.7(4) . .
C2 N1 Ir1 174.7(9) . .
O1 C1 Ir1 178.9(13) . .
N1 C2 Re1 178.4(10) . .
C12 C11 C16 122.2(14) . .
C12 C11 P1 120.7(13) . .
C16 C11 P1 117.1(11) . .
C13 C12 C11 118(2) . .
C12 C13 C14 118(2) . .
C15 C14 C13 120.6(18) . .
C14 C15 C16 123(2) . .
C15 C16 C11 117.8(18) . .
C26 C21 C22 117.1(13) . .
C26 C21 P1 122.6(10) . .
C22 C21 P1 120.1(11) . .
C21 C22 C23 124.2(16) . .
C22 C23 C24 116.0(16) . .
C25 C24 C23 119.3(15) . .
C24 C25 C26 120.4(15) . .
C21 C26 C25 122.3(14) . .
C36 C31 C32 121.1(12) . .
C36 C31 P1 117.8(9) . .
C32 C31 P1 120.8(10) . .
C33 C32 C31 118.2(14) . .
C32 C33 C34 119.8(14) . .
C33 C34 C35 121.4(13) . .
C36 C35 C34 119.0(13) . .
C31 C36 C35 120.5(12) . .
C46 C41 C42 118.7(13) . .
C46 C41 P2 120.3(11) . .
C42 C41 P2 121.0(11) . .
C43 C42 C41 118.5(15) . .
C44 C43 C42 121.9(17) . .
C43 C44 C45 119.9(14) . .
C46 C45 C44 119.1(15) . .
C45 C46 C41 121.7(15) . .
C56 C51 C52 119.9(13) . .
C56 C51 P2 118.6(10) . .
C52 C51 P2 121.3(10) . .
C53 C52 C51 121.7(14) . .
C52 C53 C54 119.3(14) . .
C55 C54 C53 120.3(14) . .
C54 C55 C56 119.9(14) . .
C51 C56 C55 118.7(13) . .
C62 C61 C66 121.3(12) . .
C62 C61 P2 121.4(11) . .
C66 C61 P2 117.3(10) . .
C61 C62 C63 117.6(15) . .
C64 C63 C62 121.4(16) . .
C63 C64 C65 120.7(14) . .
C64 C65 C66 120.9(15) . .
C65 C66 C61 117.5(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C1 1.820(13) .
Ir1 N1 2.050(9) .
Ir1 P2 2.328(3) .
Ir1 P1 2.335(3) .
Re1 C2 2.101(10) .
Re1 Te2 2.6716(7) 15
Re1 Te2 2.6797(7) 14_455
Re1 Re1 2.6910(6) 15
Re1 Re1 2.6911(6) 14_455
Re1 Te2 2.6992(7) .
Re1 Te1 2.7007(9) .
Re1 Re1 2.7063(6) 3_565
Re1 Re1 2.7063(6) 2_665
Te1 Re1 2.7007(9) 3_565
Te1 Re1 2.7007(9) 2_665
Te2 Re1 2.6718(7) 14_455
Te2 Re1 2.6797(7) 15
P1 C11 1.817(13) .
P1 C21 1.826(13) .
P1 C31 1.830(13) .
P2 C61 1.815(12) .
P2 C41 1.820(13) .
P2 C51 1.842(13) .
O1 C1 1.156(15) .
N1 C2 1.137(13) .
C11 C12 1.41(2) .
C11 C16 1.42(2) .
C12 C13 1.38(3) .
C13 C14 1.49(4) .
C14 C15 1.30(3) .
C15 C16 1.36(2) .
C21 C26 1.353(18) .
C21 C22 1.38(2) .
C22 C23 1.39(2) .
C23 C24 1.44(2) .
C24 C25 1.37(2) .
C25 C26 1.38(2) .
C31 C36 1.354(17) .
C31 C32 1.418(18) .
C32 C33 1.379(19) .
C33 C34 1.38(2) .
C34 C35 1.38(2) .
C35 C36 1.378(17) .
C41 C46 1.378(18) .
C41 C42 1.40(2) .
C42 C43 1.40(2) .
C43 C44 1.34(2) .
C44 C45 1.39(3) .
C45 C46 1.37(2) .
C51 C56 1.355(17) .
C51 C52 1.385(18) .
C52 C53 1.368(19) .
C53 C54 1.39(2) .
C54 C55 1.36(2) .
C55 C56 1.445(18) .
C61 C62 1.360(19) .
C61 C66 1.42(2) .
C62 C63 1.44(2) .
C63 C64 1.32(3) .
C64 C65 1.38(2) .
C65 C66 1.39(2) .
