#------------------------------------------------------------------------------
#$Date: 2017-01-04 18:13:27 +0200 (Wed, 04 Jan 2017) $
#$Revision: 189843 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/07/54/4075472.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_4075472
loop_
_publ_author_name
'Wang, Xin'
'Liu, Shuang'
'Weng, Lin-Hong'
'Jin, Guo-Xin'
_publ_section_title
;
 A Trinuclear Silver(I) Functionalized N-Heterocyclic Carbene Complex and
 Its Use in Transmetalation: Structure and Catalytic Activity for
 Olefin Polymerization
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3565
_journal_paper_doi               10.1021/om060309c
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C60 H66 Ag3 I3 N18'
_chemical_formula_weight         1743.62
_chemical_name_systematic        ?
_space_group_IT_number           167
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :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            6
_cell_length_a                   13.151(2)
_cell_length_b                   13.151(2)
_cell_length_c                   68.335(16)
_cell_measurement_temperature    293(2)
_cell_volume                     10235(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       80
_diffrn_reflns_limit_l_min       -81
_diffrn_reflns_number            13420
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    2.260
_exptl_absorpt_correction_T_max  0.8055
_exptl_absorpt_correction_T_min  0.6606
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5112
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.214
_refine_diff_density_min         -2.002
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       0.00000(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2023
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          3.590
_refine_ls_shift/su_mean         0.028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1412P)²+47.7881P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1865
_refine_ls_wR_factor_ref         0.2116
_reflns_number_gt                1464
_reflns_number_total             2023
_reflns_threshold_expression     >2sigma(i)
_cod_data_source_file            om060309csi20060406_041733.cif
_cod_data_source_block           f40922a
_cod_depositor_comments
;
 Changing the capitalization of '_atom_type_symbol' data item
 values and the values of related data items (e. g. _atom_site_type_symbol).
 Updating the _chemical_formula_sum data item value.

 Antanas Vaitkus,
 2017-01-04

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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        10235(4)
_cod_original_sg_symbol_H-M      R-3c
_cod_original_formula_sum        'c60 h66 ag3 i3 n18'
_cod_database_code               4075472
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'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'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'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'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-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'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-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'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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
Ag1 Ag 0.90226(7) 0.3333 0.0833 0.0625(4) Uani 1 2 d S
I1 I 0.6667 0.3333 0.0833 0.0583(5) Uani 1 6 d S
I2 I 0.3333 0.6667 0.007399(19) 0.0838(5) Uani 1 3 d S
N1 N 1.0319(6) 0.4459(6) 0.04470(11) 0.0596(18) Uani 1 1 d .
N2 N 0.8661(7) 0.2991(6) 0.03813(10) 0.0563(17) Uani 1 1 d .
N3 N 0.7657(17) 0.0406(13) 0.0253(3) 0.163(7) Uani 1 1 d .
C1 C 0.9356(8) 0.3612(8) 0.05324(13) 0.055(2) Uani 1 1 d .
C2 C 1.0232(9) 0.4371(10) 0.02448(14) 0.074(3) Uani 1 1 d .
H2 H 1.0793 0.4864 0.0155 0.089 Uiso 1 1 calc R
C3 C 0.9218(10) 0.3469(9) 0.02053(16) 0.073(3) Uani 1 1 d .
H3 H 0.8918 0.3193 0.0081 0.087 Uiso 1 1 calc R
C4 C 0.7494(8) 0.1943(9) 0.04037(15) 0.067(2) Uani 1 1 d .
H4A H 0.7002 0.1895 0.0294 0.081 Uiso 1 1 calc R
H4B H 0.7131 0.2013 0.0523 0.081 Uiso 1 1 calc R
C5 C 0.7566(8) 0.0852(8) 0.04123(15) 0.065(2) Uani 1 1 d .
C6 C 0.762(2) 0.0435(15) 0.0581(3) 0.158(9) Uani 1 1 d .
H6 H 0.7626 0.0821 0.0695 0.190 Uiso 1 1 calc R
C7 C 0.767(3) -0.061(2) 0.0590(5) 0.228(16) Uani 1 1 d .
H7 H 0.7634 -0.0965 0.0709 0.274 Uiso 1 1 calc R
C8 C 0.778(2) -0.1087(16) 0.0414(4) 0.153(9) Uani 1 1 d .
H8 H 0.7896 -0.1728 0.0413 0.183 Uiso 1 1 calc R
C9 C 0.771(3) -0.0640(18) 0.0258(4) 0.192(11) Uani 1 1 d .
H9 H 0.7697 -0.1006 0.0140 0.231 Uiso 1 1 calc R
C10 C 1.1304(10) 0.5345(12) 0.05578(18) 0.093(4) Uani 1 1 d .
H10A H 1.1102 0.5895 0.0612 0.140 Uiso 1 1 calc R
H10B H 1.1972 0.5751 0.0473 0.140 Uiso 1 1 calc R
H10C H 1.1492 0.4977 0.0662 0.140 Uiso 1 1 calc R
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.0607(5) 0.0703(7) 0.0596(6) 0.0020(4) 0.0010(2) 0.0351(3)
I1 0.0498(5) 0.0498(5) 0.0754(10) 0.000 0.000 0.0249(3)
I2 0.0849(7) 0.0849(7) 0.0815(9) 0.000 0.000 0.0424(3)
N1 0.045(4) 0.057(4) 0.072(5) 0.006(3) 0.005(3) 0.022(3)
N2 0.058(4) 0.056(4) 0.058(4) -0.003(3) -0.003(3) 0.031(3)
N3 0.27(2) 0.122(11) 0.146(14) -0.016(9) 0.012(12) 0.133(14)
C1 0.055(5) 0.063(5) 0.060(5) 0.002(4) 0.002(4) 0.039(4)
C2 0.065(6) 0.078(7) 0.063(6) 0.015(5) 0.008(5) 0.024(5)
C3 0.083(7) 0.077(7) 0.058(5) 0.005(5) -0.004(5) 0.040(6)
C4 0.053(5) 0.078(6) 0.070(6) -0.008(5) -0.001(4) 0.033(5)
C5 0.059(5) 0.047(5) 0.073(6) -0.006(4) -0.004(4) 0.014(4)
C6 0.28(3) 0.109(12) 0.101(12) -0.006(9) -0.045(13) 0.110(16)
C7 0.26(3) 0.14(2) 0.23(3) 0.05(2) -0.12(3) 0.06(2)
C8 0.156(17) 0.077(10) 0.23(3) 0.000(14) -0.065(18) 0.060(11)
C9 0.30(4) 0.113(15) 0.20(2) -0.006(15) 0.01(2) 0.12(2)
C10 0.061(6) 0.096(8) 0.096(8) -0.007(7) -0.002(6) 0.019(6)
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'
Ag Ag -0.8971 1.1015 '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'
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 Ag1 C1 166.0(4) 17_554 .
C1 Ag1 I1 97.0(2) 17_554 .
C1 Ag1 I1 97.0(2) . .
Ag1 I1 Ag1 120.0 . 3_665
Ag1 I1 Ag1 120.0 . 2_655
Ag1 I1 Ag1 120.0 3_665 2_655
C1 N1 C2 111.2(8) . .
C1 N1 C10 122.5(9) . .
C2 N1 C10 126.2(8) . .
C1 N2 C3 110.2(8) . .
C1 N2 C4 124.2(8) . .
C3 N2 C4 125.7(8) . .
C5 N3 C9 119.3(17) . .
N1 C1 N2 104.1(8) . .
N1 C1 Ag1 127.2(7) . .
N2 C1 Ag1 128.7(7) . .
C3 C2 N1 106.8(9) . .
C2 C3 N2 107.7(10) . .
N2 C4 C5 111.6(7) . .
N3 C5 C6 122.2(14) . .
N3 C5 C4 118.5(11) . .
C6 C5 C4 119.2(12) . .
C5 C6 C7 119(2) . .
C8 C7 C6 118.0(19) . .
C9 C8 C7 119(2) . .
C8 C9 N3 122(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 C1 2.096(9) 17_554
Ag1 C1 2.096(9) .
Ag1 I1 3.0983(11) .
I1 Ag1 3.0983(11) 3_665
I1 Ag1 3.0983(11) 2_655
N1 C1 1.332(11) .
N1 C2 1.387(12) .
N1 C10 1.449(13) .
N2 C1 1.350(12) .
N2 C3 1.385(13) .
N2 C4 1.471(12) .
N3 C5 1.272(17) .
N3 C9 1.41(2) .
C2 C3 1.294(14) .
C4 C5 1.487(14) .
C5 C6 1.293(18) .
C6 C7 1.41(4) .
C7 C8 1.40(4) .
C8 C9 1.24(3) .
