#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/28/8102811.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_8102811
loop_
_publ_author_name
'Jing Jiang'
'Ming-Jin Xie'
'Qiao-Wen Chang'
'Jia-Lin Chen'
'Xiao-Tian Xie'
'Qing-Song Ye'
'Xi-Zhu Chen'
'Yao Yu'
'Wei-Ping Liu'
_publ_section_title
;
 Crystal structure of
 bis(acetylacetonato-k2O,O')-(diacetylmethanido-kC)-(dimethylsulfoxide-S)iridium(III),
 Ir(C5H7O2)3(C2H6SO)
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              575
_journal_volume                  225
_journal_year                    2010
_chemical_formula_sum            'C34 H54 Ir2 O14 S2'
_chemical_formula_weight         1135.29
_chemical_name_systematic
; 
bis(acetylacetonato-2-O,O')dimethylsulfoxide
(diacetylmethanido-\kC)iridium(III) ,Ir(C₅H₇0₂)₃(C₂H₆SO) 
;
_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                94.2030(10)
_cell_angle_beta                 101.8010(10)
_cell_angle_gamma                111.2740(10)
_cell_formula_units_Z            1
_cell_length_a                   7.9964(7)
_cell_length_b                   9.0166(7)
_cell_length_c                   15.9395(13)
_cell_measurement_reflns_used    4458
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      2.46
_cell_volume                     1034.50(15)
_computing_cell_refinement       'Bruker apex II'
_computing_data_collection       'Bruker apex II'
_computing_data_reduction        'Bruker SAINT'
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6086
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    6.587
_exptl_absorpt_correction_T_max  0.3675
_exptl_absorpt_correction_T_min  0.2693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.824
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0229
_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)+(0.0394P)²+2.1854P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0782
_reflns_number_gt                3166
_reflns_number_total             3379
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3131.cff
_cod_data_source_block           100514a
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102811
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
Ir1 Ir 0.42217(3) 0.72105(2) 0.229535(13) 0.02581(10) Uani 1 1 d . . .
S1 S 0.4747(2) 0.88777(19) 0.12639(10) 0.0336(3) Uani 1 1 d . . .
O1 O 0.2149(6) 0.5479(5) 0.1391(3) 0.0358(10) Uani 1 1 d . . .
O2 O 0.6258(6) 0.6532(5) 0.2052(3) 0.0316(9) Uani 1 1 d . . .
O3 O 0.6280(6) 0.8908(5) 0.3212(3) 0.0347(10) Uani 1 1 d . . .
O4 O 0.2224(6) 0.7932(5) 0.2543(3) 0.0335(9) Uani 1 1 d . . .
O5 O 0.4624(9) 0.6908(7) 0.4611(3) 0.0617(15) Uani 1 1 d . . .
O6 O 0.0887(9) 0.3269(8) 0.2644(4) 0.0768(19) Uani 1 1 d . . .
O7 O 0.4304(9) 0.8059(6) 0.0369(3) 0.0556(14) Uani 1 1 d . . .
C1 C 0.2454(10) 0.4405(8) 0.0939(4) 0.0382(15) Uani 1 1 d . . .
C2 C 0.0715(11) 0.3111(10) 0.0382(5) 0.056(2) Uani 1 1 d . . .
H2A H -0.0010 0.3568 0.0013 0.067 Uiso 1 1 d R . .
H2B H 0.1176 0.2831 -0.0091 0.067 Uiso 1 1 d R . .
H2C H -0.0006 0.2185 0.0598 0.067 Uiso 1 1 d R . .
C3 C 0.4157(10) 0.4320(8) 0.0958(4) 0.0362(15) Uani 1 1 d . . .
H3 H 0.4138 0.3493 0.0566 0.043 Uiso 1 1 calc R . .
C4 C 0.5885(9) 0.5301(7) 0.1482(4) 0.0321(14) Uani 1 1 d . . .
C5 C 0.7565(11) 0.4955(10) 0.1404(5) 0.0500(19) Uani 1 1 d . . .
H5A H 0.7812 0.4313 0.1830 0.060 Uiso 1 1 d R . .
H5B H 0.7345 0.4381 0.0835 0.060 Uiso 1 1 d R . .
H5C H 0.8419 0.6009 0.1372 0.060 Uiso 1 1 d R . .
C6 C 0.6025(10) 0.9970(8) 0.3693(4) 0.0386(15) Uani 1 1 d . . .
C7 C 0.7718(12) 1.1097(11) 0.4343(5) 0.061(2) Uani 1 1 d . . .
H7A H 0.7907 1.2214 0.4464 0.073 Uiso 1 1 d R . .
H7B H 0.8015 1.0799 0.4904 0.073 Uiso 1 1 d R . .
H7C H 0.8797 1.1215 0.4136 0.073 Uiso 1 1 d R . .
C8 C 0.4350(10) 1.0147(9) 0.3642(5) 0.0434(16) Uani 1 1 d . . .
H8 H 0.4396 1.1021 0.4008 0.052 Uiso 1 1 calc R . .
C9 C 0.2606(10) 0.9171(8) 0.3109(4) 0.0364(15) Uani 1 1 d . . .
C10 C 0.0953(12) 0.9580(11) 0.3170(6) 0.060(2) Uani 1 1 d . . .
H10A H -0.0148 0.8856 0.2753 0.072 Uiso 1 1 d R . .
H10B H 0.1094 0.9914 0.3775 0.072 Uiso 1 1 d R . .
H10C H 0.1118 1.0484 0.2866 0.072 Uiso 1 1 d R . .
C11 C 0.3775(9) 0.5437(8) 0.3167(4) 0.0354(14) Uani 1 1 d . . .
H11 H 0.4205 0.4623 0.2958 0.042 Uiso 1 1 calc R . .
C12 C 0.1758(11) 0.4569(9) 0.3131(5) 0.0493(19) Uani 1 1 d . . .
C13 C 0.0790(12) 0.5234(12) 0.3652(6) 0.066(2) Uani 1 1 d . . .
H13A H -0.0385 0.4464 0.3688 0.079 Uiso 1 1 d R . .
H13B H 0.1421 0.5659 0.4251 0.079 Uiso 1 1 d R . .
H13C H 0.0511 0.6104 0.3434 0.079 Uiso 1 1 d R . .
C14 C 0.5017(10) 0.6238(9) 0.4045(5) 0.0426(16) Uani 1 1 d . . .
C15 C 0.6940(13) 0.6235(13) 0.4208(6) 0.076(3) Uani 1 1 d . . .
H15A H 0.7509 0.6629 0.3750 0.091 Uiso 1 1 d R . .
H15B H 0.7565 0.6599 0.4811 0.091 Uiso 1 1 d R . .
H15C H 0.6875 0.5155 0.4231 0.091 Uiso 1 1 d R . .
C16 C 0.3533(15) 1.0192(11) 0.1214(6) 0.070(3) Uani 1 1 d . . .
H16A H 0.2278 0.9841 0.1266 0.084 Uiso 1 1 d R . .
H16B H 0.4350 1.0964 0.1714 0.084 Uiso 1 1 d R . .
H16C H 0.3823 1.0875 0.0786 0.084 Uiso 1 1 d R . .
C17 C 0.7062(13) 1.0273(13) 0.1540(6) 0.088(4) Uani 1 1 d . . .
H17A H 0.7275 1.0949 0.1103 0.105 Uiso 1 1 d R . .
H17C H 0.7710 0.9565 0.1518 0.105 Uiso 1 1 d R . .
H17B H 0.7503 1.0933 0.2102 0.105 Uiso 1 1 d 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'
Ir Ir -1.4442 7.9887 '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'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
O3 Ir1 O1 178.95(16) . . ?
O3 Ir1 O4 94.59(17) . . ?
O1 Ir1 O4 85.45(18) . . ?
O3 Ir1 O2 84.52(17) . . ?
O1 Ir1 O2 95.45(17) . . ?
O4 Ir1 O2 178.90(15) . . ?
O3 Ir1 C11 92.6(2) . . ?
O1 Ir1 C11 86.4(2) . . ?
O4 Ir1 C11 93.9(2) . . ?
O2 Ir1 C11 86.8(2) . . ?
O3 Ir1 S1 91.11(13) . . ?
O1 Ir1 S1 89.94(13) . . ?
O4 Ir1 S1 91.31(13) . . ?
O2 Ir1 S1 88.06(12) . . ?
C11 Ir1 S1 173.33(17) . . ?
O7 S1 C17 108.7(4) . . ?
O7 S1 C16 105.4(4) . . ?
C17 S1 C16 101.2(6) . . ?
O7 S1 Ir1 115.6(2) . . ?
C17 S1 Ir1 110.6(3) . . ?
C16 S1 Ir1 114.2(3) . . ?
C1 O1 Ir1 121.2(4) . . ?
C4 O2 Ir1 121.0(4) . . ?
C6 O3 Ir1 123.0(4) . . ?
C9 O4 Ir1 121.7(4) . . ?
O1 C1 C3 126.8(6) . . ?
O1 C1 C2 113.2(6) . . ?
C3 C1 C2 120.0(6) . . ?
C1 C2 H2A 110.9 . . ?
C1 C2 H2B 100.1 . . ?
H2A C2 H2B 90.9 . . ?
C1 C2 H2C 122.5 . . ?
H2A C2 H2C 114.1 . . ?
H2B C2 H2C 112.8 . . ?
C4 C3 C1 128.7(6) . . ?
C4 C3 H3 115.7 . . ?
C1 C3 H3 115.6 . . ?
O2 C4 C3 126.8(6) . . ?
O2 C4 C5 113.6(6) . . ?
C3 C4 C5 119.6(6) . . ?
C4 C5 H5A 109.9 . . ?
C4 C5 H5B 109.7 . . ?
H5A C5 H5B 109.2 . . ?
C4 C5 H5C 101.1 . . ?
H5A C5 H5C 124.1 . . ?
H5B C5 H5C 102.0 . . ?
O3 C6 C8 125.8(6) . . ?
O3 C6 C7 114.7(6) . . ?
C8 C6 C7 119.4(7) . . ?
C6 C7 H7A 119.4 . . ?
C6 C7 H7B 118.2 . . ?
H7A C7 H7B 104.7 . . ?
C6 C7 H7C 110.0 . . ?
H7A C7 H7C 99.2 . . ?
H7B C7 H7C 102.5 . . ?
C6 C8 C9 128.0(7) . . ?
C6 C8 H8 116.0 . . ?
C9 C8 H8 116.0 . . ?
O4 C9 C8 126.8(6) . . ?
O4 C9 C10 114.2(6) . . ?
C8 C9 C10 119.1(6) . . ?
C9 C10 H10A 111.1 . . ?
C9 C10 H10B 106.6 . . ?
H10A C10 H10B 127.7 . . ?
C9 C10 H10C 102.9 . . ?
H10A C10 H10C 95.5 . . ?
H10B C10 H10C 110.0 . . ?
C14 C11 C12 116.0(6) . . ?
C14 C11 Ir1 108.2(4) . . ?
C12 C11 Ir1 112.3(4) . . ?
C14 C11 H11 106.6 . . ?
C12 C11 H11 106.6 . . ?
Ir1 C11 H11 106.6 . . ?
O6 C12 C13 119.2(8) . . ?
O6 C12 C11 118.7(8) . . ?
C13 C12 C11 122.1(7) . . ?
C12 C13 H13A 114.0 . . ?
C12 C13 H13B 116.4 . . ?
H13A C13 H13B 102.8 . . ?
C12 C13 H13C 113.8 . . ?
H13A C13 H13C 104.4 . . ?
H13B C13 H13C 104.0 . . ?
O5 C14 C11 125.7(7) . . ?
O5 C14 C15 118.5(8) . . ?
C11 C14 C15 115.8(7) . . ?
C14 C15 H15A 110.7 . . ?
C14 C15 H15B 110.2 . . ?
H15A C15 H15B 122.7 . . ?
C14 C15 H15C 109.6 . . ?
H15A C15 H15C 108.6 . . ?
H15B C15 H15C 93.3 . . ?
S1 C16 H16A 121.9 . . ?
S1 C16 H16B 96.6 . . ?
H16A C16 H16B 110.0 . . ?
S1 C16 H16C 110.8 . . ?
H16A C16 H16C 115.5 . . ?
H16B C16 H16C 97.2 . . ?
S1 C17 H17A 110.1 . . ?
S1 C17 H17C 101.1 . . ?
H17A C17 H17C 109.5 . . ?
S1 C17 H17B 116.8 . . ?
H17A C17 H17B 109.5 . . ?
H17C C17 H17B 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 O3 2.012(4) . ?
Ir1 O1 2.019(4) . ?
Ir1 O4 2.026(4) . ?
Ir1 O2 2.031(4) . ?
Ir1 C11 2.174(6) . ?
Ir1 S1 2.3078(16) . ?
S1 O7 1.467(5) . ?
S1 C17 1.760(9) . ?
S1 C16 1.781(8) . ?
O1 C1 1.287(8) . ?
O2 C4 1.283(8) . ?
O3 C6 1.282(8) . ?
O4 C9 1.283(8) . ?
O5 C14 1.205(9) . ?
O6 C12 1.231(10) . ?
C1 C3 1.386(10) . ?
C1 C2 1.500(10) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.387(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.511(9) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C8 1.393(10) . ?
C6 C7 1.488(10) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.399(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.514(9) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9601 . ?
C11 C14 1.493(10) . ?
C11 C12 1.503(10) . ?
C11 H11 0.9800 . ?
C12 C13 1.475(12) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.508(11) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17C 0.9600 . ?
C17 H17B 0.9600 . ?
