#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/06/4080614.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_4080614
loop_
_publ_author_name
'Adams, Richard D.'
'Chen, Mingwei'
'Elpitiya, Gaya'
'Yang, Xinzheng'
'Zhang, Qiang'
_publ_section_title
;
 Semibridging Phenyl Ligands in Iridium--Copper and Iridium--Silver
 Cluster Compounds: Synthesis, Structures, and Bonding
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2416
_journal_paper_doi               10.1021/om400133w
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C20 H13 Ag0.5 Ir4 N0.5 O11'
_chemical_formula_weight         1259.04
_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                110.465(2)
_cell_angle_beta                 95.102(2)
_cell_angle_gamma                108.783(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4395(10)
_cell_length_b                   12.3182(13)
_cell_length_c                   13.4671(15)
_cell_measurement_reflns_used    4142
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      2.34
_cell_volume                     1352.6(3)
_computing_cell_refinement       'SAINT+  V6.45 (Bruker, 2003)'
_computing_data_collection       'SMART V5.632 (Bruker, 2005)'
_computing_data_reduction        'SAINT+  V6.45'
_computing_molecular_graphics    'SHELXTL V6.1 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       '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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_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            16712
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    20.018
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.466344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 1997)'
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    3.091
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.025
_refine_diff_density_min         -1.054
_refine_diff_density_rms         0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         4779
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0471
_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)+(0.0900P)²+13.7658P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1493
_reflns_number_gt                4010
_reflns_number_total             4779
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400133w_si_002.cif
_cod_data_source_block           compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_original_formula_sum        'C20 H13 Ag0.50 Ir4 N0.50 O11'
_cod_database_code               4080614
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C4A C 0.483(5) 1.065(4) 0.198(3) 0.152(15) Uani 1 1 d . . .
H4A1 H 0.5193 1.0387 0.2518 0.228 Uiso 1 1 calc R A 1
H4A2 H 0.3904 1.0777 0.2107 0.228 Uiso 1 1 calc R A 1
H4A3 H 0.5601 1.1412 0.2039 0.228 Uiso 1 1 calc R A 1
C2A C 0.453(6) 0.967(6) 0.089(3) 0.076(19) Uani 0.39(5) 1 d PDU B 1
H2A1 H 0.5010 0.9103 0.0958 0.092 Uiso 0.39(5) 1 calc PR B 1
H2A2 H 0.3429 0.9192 0.0661 0.092 Uiso 0.39(5) 1 calc PR B 1
C1A C 0.582(4) 0.923(4) 0.012(5) 0.17(3) Uani 0.61(5) 1 d PD B 2
H1A1 H 0.5627 0.8557 -0.0589 0.200 Uiso 0.61(5) 1 calc PR B 2
H1A2 H 0.5412 0.8852 0.0603 0.200 Uiso 0.61(5) 1 calc PR B 2
Ir2 Ir 1.11351(7) 0.84415(6) 0.35135(6) 0.0431(2) Uani 1 1 d . . .
Ir4 Ir 0.88953(8) 0.66230(7) 0.17433(5) 0.0448(2) Uani 1 1 d . . .
Ir1 Ir 0.99741(8) 0.60270(6) 0.33342(6) 0.0456(2) Uani 1 1 d . . .
Ir3 Ir 0.80205(7) 0.72905(6) 0.36793(5) 0.03869(19) Uani 1 1 d . . .
Ag1 Ag 1.0000 1.0000 0.5000 0.0478(5) Uani 1 2 d S . .
O9 O 0.9292(16) 0.6909(14) 0.5683(11) 0.064(4) Uani 1 1 d . . .
O8 O 0.6920(16) 0.8242(14) 0.2061(12) 0.066(4) Uani 1 1 d . . .
C9 C 0.909(2) 0.6837(17) 0.4786(15) 0.047(4) Uani 1 1 d . . .
O31 O 0.6001(18) 0.8293(13) 0.5001(14) 0.078(5) Uani 1 1 d . . .
C31 C 0.683(2) 0.7984(17) 0.4539(16) 0.050(4) Uani 1 1 d . . .
O11 O 1.2862(18) 0.6159(15) 0.4628(14) 0.079(5) Uani 1 1 d . . .
C43 C 0.5999(19) 0.5656(17) 0.3230(15) 0.046(4) Uani 1 1 d . . .
O23 O 1.090(2) 1.0421(15) 0.2726(13) 0.082(5) Uani 1 1 d . . .
C48 C 0.575(2) 0.4881(19) 0.3738(17) 0.058(5) Uani 1 1 d . . .
H48 H 0.6476 0.5052 0.4343 0.069 Uiso 1 1 calc R . .
C8 C 0.7503(19) 0.7726(17) 0.2402(14) 0.043(4) Uani 1 1 d . . .
O21 O 1.293(2) 0.9295(17) 0.5834(15) 0.091(5) Uani 1 1 d . . .
O42 O 0.630(2) 0.4313(17) 0.0139(14) 0.113(7) Uani 1 1 d . . .
C44 C 0.486(2) 0.5374(17) 0.2275(16) 0.061(5) Uani 1 1 d . . .
H44 H 0.4998 0.5877 0.1885 0.073 Uiso 1 1 calc R . .
C23 C 1.093(2) 0.974(2) 0.3073(18) 0.062(5) Uani 1 1 d . . .
O7 O 1.094(2) 0.5123(19) 0.1166(14) 0.103(7) Uani 1 1 d . . .
C12 C 0.883(3) 0.434(2) 0.305(2) 0.071(6) Uani 1 1 d . . .
C21 C 1.220(3) 0.902(2) 0.4972(17) 0.063(5) Uani 1 1 d . . .
C11 C 1.176(2) 0.6078(18) 0.4115(18) 0.057(5) Uani 1 1 d . . .
O41 O 0.999(2) 0.776(2) 0.0177(15) 0.109(7) Uani 1 1 d . . .
C7 C 1.035(3) 0.568(2) 0.1767(17) 0.076(7) Uani 1 1 d . . .
C42 C 0.722(2) 0.516(2) 0.0730(16) 0.070(6) Uani 1 1 d . . .
C41 C 0.957(3) 0.735(2) 0.0780(19) 0.073(6) Uani 1 1 d . . .
C46 C 0.332(3) 0.351(2) 0.251(2) 0.076(6) Uani 1 1 d . . .
H46 H 0.2437 0.2792 0.2286 0.091 Uiso 1 1 calc R . .
C47 C 0.443(3) 0.383(2) 0.337(2) 0.078(7) Uani 1 1 d . . .
H47 H 0.4294 0.3308 0.3741 0.093 Uiso 1 1 calc R . .
O12 O 0.816(3) 0.3330(16) 0.286(2) 0.129(9) Uani 1 1 d . . .
C45 C 0.352(2) 0.427(2) 0.1984(19) 0.084(8) Uani 1 1 d . . .
H45 H 0.2743 0.4062 0.1395 0.100 Uiso 1 1 calc R . .
C22 C 1.280(3) 0.817(2) 0.2878(17) 0.069(6) Uani 1 1 d . . .
O22 O 1.369(2) 0.800(2) 0.242(2) 0.135(9) Uani 1 1 d . . .
N1A N 0.5000 1.0000 0.0000 0.094(10) Uani 1 2 d SDU . .
C3A C 0.762(4) 0.995(6) 0.056(5) 0.26(4) Uani 1 1 d D . .
H3A1 H 0.7887 1.0825 0.0727 0.392 Uiso 1 1 calc R B 2
H3A2 H 0.8141 0.9616 0.0024 0.392 Uiso 1 1 calc R B 2
H3A3 H 0.7934 0.9850 0.1214 0.392 Uiso 1 1 calc R B 2
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'
Ir Ir -1.4442 7.9887 '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'
N N 0.0061 0.0033 '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
N1A C2A C4A 121(4) . .
N1A C1A C3A 115(3) . .
C21 Ir2 C22 95.5(10) . .
C21 Ir2 C23 114.9(9) . .
C22 Ir2 C23 100.6(9) . .
C21 Ir2 Ir1 92.0(7) . .
C22 Ir2 Ir1 91.0(7) . .
C23 Ir2 Ir1 149.2(6) . .
C21 Ir2 Ir4 149.9(7) . .
C22 Ir2 Ir4 94.4(7) . .
C23 Ir2 Ir4 91.0(7) . .
Ir1 Ir2 Ir4 59.49(3) . .
C21 Ir2 Ag1 67.3(6) . .
C22 Ir2 Ag1 150.3(7) . .
C23 Ir2 Ag1 68.3(6) . .
Ir1 Ir2 Ag1 112.68(3) . .
Ir4 Ir2 Ag1 112.66(3) . .
C21 Ir2 Ir3 100.3(7) . .
C22 Ir2 Ir3 145.7(7) . .
C23 Ir2 Ir3 100.0(6) . .
Ir1 Ir2 Ir3 58.37(2) . .
Ir4 Ir2 Ir3 58.06(2) . .
Ag1 Ir2 Ir3 63.703(19) . .
C41 Ir4 C42 98.3(10) . .
C41 Ir4 C7 101.1(11) . .
C42 Ir4 C7 94.1(9) . .
C41 Ir4 C8 97.4(9) . .
C42 Ir4 C8 96.6(8) . .
C7 Ir4 C8 157.1(8) . .
C41 Ir4 Ir1 141.2(7) . .
C42 Ir4 Ir1 107.5(7) . .
C7 Ir4 Ir1 49.6(7) . .
C8 Ir4 Ir1 107.6(4) . .
C41 Ir4 Ir3 137.9(7) . .
C42 Ir4 Ir3 106.6(6) . .
C7 Ir4 Ir3 110.2(7) . .
C8 Ir4 Ir3 47.2(4) . .
Ir1 Ir4 Ir3 60.52(3) . .
C41 Ir4 Ir2 94.9(7) . .
C42 Ir4 Ir2 166.7(7) . .
C7 Ir4 Ir2 81.5(6) . .
C8 Ir4 Ir2 83.5(5) . .
Ir1 Ir4 Ir2 60.14(3) . .
Ir3 Ir4 Ir2 63.79(2) . .
C11 Ir1 C12 94.4(9) . .
C11 Ir1 C7 103.8(9) . .
C12 Ir1 C7 95.6(10) . .
C11 Ir1 C9 96.0(7) . .
C12 Ir1 C9 95.8(9) . .
C7 Ir1 C9 156.2(8) . .
C11 Ir1 Ir4 143.8(6) . .
C12 Ir1 Ir4 109.7(7) . .
C7 Ir1 Ir4 48.9(6) . .
C9 Ir1 Ir4 107.4(4) . .
C11 Ir1 Ir2 96.6(6) . .
C12 Ir1 Ir2 169.0(7) . .
C7 Ir1 Ir2 81.3(7) . .
C9 Ir1 Ir2 83.6(4) . .
Ir4 Ir1 Ir2 60.37(3) . .
C11 Ir1 Ir3 137.7(6) . .
C12 Ir1 Ir3 107.9(7) . .
C7 Ir1 Ir3 109.1(6) . .
C9 Ir1 Ir3 47.4(4) . .
Ir4 Ir1 Ir3 60.13(2) . .
Ir2 Ir1 Ir3 63.74(2) . .
C31 Ir3 C8 97.2(7) . .
C31 Ir3 C9 98.0(8) . .
C8 Ir3 C9 163.5(7) . .
C31 Ir3 C43 80.6(7) . .
C8 Ir3 C43 96.8(7) . .
C9 Ir3 C43 92.0(7) . .
C31 Ir3 Ir4 149.6(6) . .
C8 Ir3 Ir4 52.7(5) . .
C9 Ir3 Ir4 112.3(5) . .
C43 Ir3 Ir4 97.1(5) . .
C31 Ir3 Ir1 150.8(6) . .
C8 Ir3 Ir1 111.9(5) . .
C9 Ir3 Ir1 53.1(5) . .
C43 Ir3 Ir1 94.9(5) . .
Ir4 Ir3 Ir1 59.36(2) . .
C31 Ir3 Ir2 130.1(5) . .
C8 Ir3 Ir2 82.6(5) . .
C9 Ir3 Ir2 82.7(5) . .
C43 Ir3 Ir2 149.3(5) . .
Ir4 Ir3 Ir2 58.15(2) . .
Ir1 Ir3 Ir2 57.90(2) . .
C31 Ir3 Ag1 73.4(5) . .
C8 Ir3 Ag1 89.5(5) . .
C9 Ir3 Ag1 88.9(5) . .
C43 Ir3 Ag1 153.8(5) . .
Ir4 Ir3 Ag1 106.79(3) . .
Ir1 Ir3 Ag1 106.37(3) . .
Ir2 Ir3 Ag1 56.733(18) . .
Ir2 Ag1 Ir2 180.0 2_776 .
Ir2 Ag1 Ir3 59.563(19) 2_776 2_776
Ir2 Ag1 Ir3 120.436(19) . 2_776
Ir2 Ag1 Ir3 120.437(19) 2_776 .
Ir2 Ag1 Ir3 59.563(19) . .
Ir3 Ag1 Ir3 180.0 2_776 .
O9 C9 Ir3 146.3(16) . .
O9 C9 Ir1 134.2(14) . .
Ir3 C9 Ir1 79.5(6) . .
O31 C31 Ir3 173.3(17) . .
C48 C43 C44 119.6(17) . .
C48 C43 Ir3 124.4(14) . .
C44 C43 Ir3 116.0(13) . .
C43 C48 C47 120(2) . .
O8 C8 Ir3 147.4(15) . .
O8 C8 Ir4 132.5(14) . .
Ir3 C8 Ir4 80.1(6) . .
C45 C44 C43 115.1(18) . .
O23 C23 Ir2 171(2) . .
O12 C12 Ir1 179(3) . .
O21 C21 Ir2 172.9(19) . .
O11 C11 Ir1 177.1(19) . .
O7 C7 Ir4 139(2) . .
O7 C7 Ir1 139(2) . .
Ir4 C7 Ir1 81.4(7) . .
O42 C42 Ir4 178(2) . .
O41 C41 Ir4 178(2) . .
C45 C46 C47 118(2) . .
C46 C47 C48 124(2) . .
C46 C45 C44 123(2) . .
O22 C22 Ir2 173(3) . .
C1A N1A C1A 180.0(19) 2_675 .
C1A N1A C2A 75(3) 2_675 2_675
C1A N1A C2A 105(3) . 2_675
C1A N1A C2A 105(3) 2_675 .
C1A N1A C2A 75(3) . .
C2A N1A C2A 179.999(16) 2_675 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C4A C2A 1.47(6) .
C2A N1A 1.45(2) .
C1A N1A 1.44(2) .
C1A C3A 1.59(2) .
Ir2 C21 1.89(2) .
Ir2 C22 1.92(2) .
Ir2 C23 1.95(2) .
Ir2 Ir1 2.7308(10) .
Ir2 Ir4 2.7369(9) .
Ir2 Ag1 2.8035(7) .
Ir2 Ir3 2.8909(9) .
Ir4 C41 1.86(3) .
Ir4 C42 1.92(2) .
Ir4 C7 2.07(2) .
Ir4 C8 2.208(16) .
Ir4 Ir1 2.7129(10) .
Ir4 Ir3 2.7343(9) .
Ir1 C11 1.87(2) .
Ir1 C12 1.89(2) .
Ir1 C7 2.09(2) .
Ir1 C9 2.232(19) .
Ir1 Ir3 2.7449(9) .
Ir3 C31 1.87(2) .
Ir3 C8 2.038(17) .
Ir3 C9 2.055(16) .
Ir3 C43 2.128(18) .
Ir3 Ag1 3.0060(7) .
Ag1 Ir2 2.8035(7) 2_776
Ag1 Ir3 3.0060(7) 2_776
O9 C9 1.17(2) .
O8 C8 1.14(2) .
O31 C31 1.12(2) .
O11 C11 1.15(2) .
C43 C48 1.33(3) .
C43 C44 1.46(3) .
O23 C23 1.10(2) .
C48 C47 1.37(3) .
O21 C21 1.17(2) .
O42 C42 1.09(3) .
C44 C45 1.43(3) .
O7 C7 1.17(2) .
C12 O12 1.12(3) .
O41 C41 1.13(3) .
C46 C45 1.33(3) .
C46 C47 1.34(3) .
C22 O22 1.12(3) .
N1A C1A 1.44(2) 2_675
N1A C2A 1.45(2) 2_675
