#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:47:51 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178582 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/93/4069370.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_4069370
loop_
_publ_author_name
'Jia, Wei-Guo'
'Han, Ying-Feng'
'Lin, Yue-Jian'
'Weng, Lin-Hong'
'Jin, Guo-Xin'
_publ_section_title
;
 Stepwise Formation of Half-Sandwich Iridium-Based Rectangles Containing
 2,5-Diarylamino-1,4-benzoquinone Derivatives Linkers
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3459
_journal_paper_doi               10.1021/om900160t
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C38 H38 Cl4 Ir2 N2 O2'
_chemical_formula_weight         1080.90
_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                95.108(5)
_cell_angle_beta                 96.797(5)
_cell_angle_gamma                106.129(5)
_cell_formula_units_Z            1
_cell_length_a                   7.848(3)
_cell_length_b                   9.483(4)
_cell_length_c                   13.381(6)
_cell_measurement_reflns_used    890
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.896
_cell_measurement_theta_min      2.732
_cell_volume                     942.1(7)
_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 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4278
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        4.67
_exptl_absorpt_coefficient_mu    7.374
_exptl_absorpt_correction_T_max  0.5900
_exptl_absorpt_correction_T_min  0.4715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             518
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.289
_refine_diff_density_min         -1.248
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3592
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0442P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0689
_reflns_number_gt                3230
_reflns_number_total             3592
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900160t_si_002.cif
_cod_data_source_block           Complex_2
_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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P1
_cod_database_code               4069370
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
Ir1 Ir 0.74390(2) -0.04411(2) 0.243378(14) 0.02930(8) Uani 1 1 d .
O1 O 0.7671(5) -0.1580(4) 0.1083(3) 0.0386(9) Uani 1 1 d .
Cl1 Cl 1.2043(2) 0.33865(15) 0.06550(11) 0.0508(4) Uani 1 1 d .
N1 N 0.8923(6) 0.1204(5) 0.1665(3) 0.0300(9) Uani 1 1 d .
Cl3 Cl 1.03392(18) -0.06257(16) 0.30581(11) 0.0431(3) Uani 1 1 d .
C1 C 0.8775(6) -0.0871(5) 0.0545(4) 0.0279(10) Uani 1 1 d .
C2 C 0.9571(6) 0.0755(5) 0.0878(3) 0.0272(10) Uani 1 1 d .
C3 C 1.0829(6) 0.1544(5) 0.0315(4) 0.0292(10) Uani 1 1 d .
C7 C 0.9318(7) 0.2714(6) 0.2105(4) 0.0350(12) Uani 1 1 d .
C8 C 1.0276(8) 0.3146(6) 0.3076(4) 0.0446(14) Uani 1 1 d .
H8 H 1.0704 0.2474 0.3419 0.054 Uiso 1 1 calc R
C9 C 1.0593(11) 0.4571(7) 0.3530(6) 0.065(2) Uani 1 1 d .
H9 H 1.1251 0.4865 0.4176 0.078 Uiso 1 1 calc R
C10 C 0.9941(11) 0.5559(8) 0.3033(7) 0.072(2) Uani 1 1 d .
H10 H 1.0141 0.6517 0.3348 0.086 Uiso 1 1 calc R
C11 C 0.9007(11) 0.5141(8) 0.2084(7) 0.069(2) Uani 1 1 d .
H11 H 0.8583 0.5823 0.1750 0.083 Uiso 1 1 calc R
C12 C 0.8673(9) 0.3711(7) 0.1602(5) 0.0538(16) Uani 1 1 d .
H12 H 0.8026 0.3431 0.0952 0.065 Uiso 1 1 calc R
C19 C 0.5168(8) -0.2069(7) 0.2792(5) 0.0472(15) Uani 1 1 d .
C20 C 0.6235(8) -0.1296(7) 0.3709(4) 0.0413(13) Uani 1 1 d .
C21 C 0.6362(7) 0.0241(7) 0.3730(4) 0.0404(13) Uani 1 1 d .
C22 C 0.5293(7) 0.0396(7) 0.2827(4) 0.0423(13) Uani 1 1 d .
C23 C 0.4585(7) -0.1028(8) 0.2235(5) 0.0492(16) Uani 1 1 d .
C24 C 0.4727(11) -0.3696(8) 0.2444(8) 0.088(3) Uani 1 1 d .
H24A H 0.3703 -0.4221 0.2727 0.132 Uiso 1 1 calc R
H24B H 0.5733 -0.4038 0.2665 0.132 Uiso 1 1 calc R
H24C H 0.4463 -0.3868 0.1716 0.132 Uiso 1 1 calc R
C25 C 0.7108(10) -0.1977(9) 0.4529(6) 0.070(2) Uani 1 1 d .
H25A H 0.7384 -0.2829 0.4229 0.104 Uiso 1 1 calc R
H25B H 0.6302 -0.2268 0.5009 0.104 Uiso 1 1 calc R
H25C H 0.8193 -0.1265 0.4868 0.104 Uiso 1 1 calc R
C26 C 0.7249(9) 0.1414(8) 0.4598(5) 0.0592(18) Uani 1 1 d .
H26A H 0.6489 0.1349 0.5114 0.089 Uiso 1 1 calc R
H26B H 0.7458 0.2369 0.4367 0.089 Uiso 1 1 calc R
H26C H 0.8373 0.1281 0.4872 0.089 Uiso 1 1 calc R
C27 C 0.4901(11) 0.1795(9) 0.2579(6) 0.076(2) Uani 1 1 d .
H27A H 0.5919 0.2626 0.2848 0.113 Uiso 1 1 calc R
H27B H 0.3875 0.1889 0.2874 0.113 Uiso 1 1 calc R
H27C H 0.4658 0.1764 0.1856 0.113 Uiso 1 1 calc R
C28 C 0.3387(9) -0.1390(13) 0.1238(6) 0.088(3) Uani 1 1 d .
H28A H 0.2956 -0.2364 0.0928 0.105 Uiso 1 1 calc R
H28B H 0.3072 -0.0641 0.0926 0.105 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'
Cl Cl 0.1484 0.1585 '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'
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
O1 Ir1 N1 75.64(15) . .
O1 Ir1 C23 97.27(19) . .
N1 Ir1 C23 121.0(2) . .
O1 Ir1 C21 161.66(18) . .
N1 Ir1 C21 118.2(2) . .
C23 Ir1 C21 65.7(2) . .
O1 Ir1 C19 97.42(19) . .
N1 Ir1 C19 158.8(2) . .
C23 Ir1 C19 39.0(3) . .
C21 Ir1 C19 65.3(2) . .
O1 Ir1 C22 129.77(19) . .
N1 Ir1 C22 103.7(2) . .
C23 Ir1 C22 39.1(2) . .
C21 Ir1 C22 38.9(2) . .
C19 Ir1 C22 65.0(2) . .
O1 Ir1 C20 129.14(19) . .
N1 Ir1 C20 155.0(2) . .
C23 Ir1 C20 64.9(2) . .
C21 Ir1 C20 38.8(2) . .
C19 Ir1 C20 38.4(2) . .
C22 Ir1 C20 64.6(2) . .
O1 Ir1 Cl3 86.45(12) . .
N1 Ir1 Cl3 82.92(12) . .
C23 Ir1 Cl3 156.0(2) . .
C21 Ir1 Cl3 106.38(16) . .
C19 Ir1 Cl3 117.05(19) . .
C22 Ir1 Cl3 143.78(16) . .
C20 Ir1 Cl3 94.40(16) . .
C1 O1 Ir1 116.9(3) . .
C2 N1 C7 125.1(4) . .
C2 N1 Ir1 116.9(3) . .
C7 N1 Ir1 117.7(3) . .
O1 C1 C3 122.2(4) . 2_755
O1 C1 C2 116.3(4) . .
C3 C1 C2 121.5(4) 2_755 .
N1 C2 C3 130.7(5) . .
N1 C2 C1 112.2(4) . .
C3 C2 C1 117.1(4) . .
C1 C3 C2 121.3(4) 2_755 .
C1 C3 Cl1 115.0(4) 2_755 .
C2 C3 Cl1 123.6(4) . .
C12 C7 C8 119.9(6) . .
C12 C7 N1 120.9(5) . .
C8 C7 N1 119.1(5) . .
C9 C8 C7 119.9(6) . .
C10 C9 C8 120.2(7) . .
C11 C10 C9 120.1(7) . .
C10 C11 C12 121.0(7) . .
C7 C12 C11 118.9(7) . .
C20 C19 C23 108.2(5) . .
C20 C19 C24 126.6(7) . .
C23 C19 C24 125.2(7) . .
C20 C19 Ir1 71.5(3) . .
C23 C19 Ir1 70.0(3) . .
C24 C19 Ir1 123.7(4) . .
C19 C20 C21 108.6(5) . .
C19 C20 C25 125.8(6) . .
C21 C20 C25 125.6(6) . .
C19 C20 Ir1 70.2(3) . .
C21 C20 Ir1 69.9(3) . .
C25 C20 Ir1 125.4(4) . .
C20 C21 C22 107.3(5) . .
C20 C21 C26 125.6(6) . .
C22 C21 C26 126.7(6) . .
C20 C21 Ir1 71.2(3) . .
C22 C21 Ir1 70.8(3) . .
C26 C21 Ir1 129.2(4) . .
C21 C22 C23 108.2(6) . .
C21 C22 C27 125.5(6) . .
C23 C22 C27 126.2(6) . .
C21 C22 Ir1 70.3(3) . .
C23 C22 Ir1 69.7(3) . .
C27 C22 Ir1 128.4(4) . .
C19 C23 C22 107.7(5) . .
C19 C23 C28 125.6(7) . .
C22 C23 C28 126.7(7) . .
C19 C23 Ir1 71.0(3) . .
C22 C23 Ir1 71.2(3) . .
C28 C23 Ir1 125.3(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 O1 2.075(4) .
Ir1 N1 2.100(4) .
Ir1 C23 2.130(5) .
Ir1 C21 2.143(5) .
Ir1 C19 2.144(5) .
Ir1 C22 2.150(5) .
Ir1 C20 2.160(5) .
Ir1 Cl3 2.3889(16) .
O1 C1 1.278(6) .
Cl1 C3 1.731(5) .
N1 C2 1.309(6) .
N1 C7 1.433(7) .
C1 C3 1.375(7) 2_755
C1 C2 1.497(6) .
C2 C3 1.404(7) .
C3 C1 1.375(7) 2_755
C7 C12 1.379(8) .
C7 C8 1.386(8) .
C8 C9 1.374(9) .
C9 C10 1.370(11) .
C10 C11 1.355(11) .
C11 C12 1.389(10) .
C19 C20 1.415(9) .
C19 C23 1.428(10) .
C19 C24 1.502(9) .
C20 C21 1.430(8) .
C20 C25 1.510(9) .
C21 C22 1.431(8) .
C21 C26 1.490(8) .
C22 C23 1.431(9) .
C22 C27 1.498(9) .
C23 C28 1.492(9) .
