#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:47:05 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178723 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/34/4083499.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_4083499
loop_
_publ_author_name
'Han, Ying-Feng'
'Lin, Yue-Jian'
'Jia, Wei-Guo'
'Jin, Guo-Xin'
_publ_section_title
;
 Synthesis, Characterization, and Electrochemical Properties of Molecular
 Rectangles of Half-Sandwich Iridium Complexes Containing Bridging
 Chloranilate Ligands†
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4088
_journal_paper_doi               10.1021/om800426e
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C28 H34 Cl8 Ir2 O4'
_chemical_formula_weight         1102.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 107.958(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.189(4)
_cell_length_b                   20.083(6)
_cell_length_c                   8.224(3)
_cell_measurement_reflns_used    930
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.048
_cell_measurement_theta_min      2.794
_cell_volume                     1758.0(10)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8694
_diffrn_reflns_theta_full        27.12
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        8.80
_exptl_absorpt_coefficient_mu    8.202
_exptl_absorpt_correction_T_max  0.5599
_exptl_absorpt_correction_T_min  0.4394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.083
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.614
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3848
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0277
_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)+(0.0305P)²+1.0623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0643
_reflns_number_gt                3313
_reflns_number_total             3848
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800426e-file001.cif
_cod_data_source_block           compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1757.9(10)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4083499
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.761217(16) 0.103416(8) 0.36225(2) 0.01449(6) Uani 1 1 d .
O1 O 0.5942(3) 0.11546(14) 0.4286(4) 0.0176(7) Uani 1 1 d .
O2 O 0.6959(3) 0.00395(14) 0.3748(4) 0.0183(7) Uani 1 1 d .
Cl1 Cl 0.37728(10) 0.13659(5) 0.56064(14) 0.0184(2) Uani 1 1 d .
Cl2 Cl 0.86024(12) 0.09249(6) 0.66250(15) 0.0269(3) Uani 1 1 d .
Cl3 Cl 0.23027(15) 0.22415(7) 0.8132(2) 0.0410(3) Uani 1 1 d .
C14 C 0.2130(6) 0.1422(3) 0.8785(7) 0.0329(12) Uani 1 1 d .
H14A H 0.2444 0.1105 0.8086 0.040 Uiso 1 1 calc R
H14B H 0.1228 0.1327 0.8589 0.040 Uiso 1 1 calc R
C1 C 0.6055(4) -0.0018(2) 0.4358(5) 0.0143(8) Uani 1 1 d .
C2 C 0.5447(4) 0.0626(2) 0.4654(5) 0.0146(9) Uani 1 1 d .
C3 C 0.4429(4) 0.0619(2) 0.5269(5) 0.0147(9) Uani 1 1 d .
C4 C 0.9238(5) 0.1289(2) 0.2890(6) 0.0211(10) Uani 1 1 d .
C5 C 0.8399(5) 0.0902(2) 0.1580(6) 0.0194(10) Uani 1 1 d .
C6 C 0.7206(4) 0.1245(2) 0.0961(6) 0.0193(10) Uani 1 1 d .
C7 C 0.7334(5) 0.1859(2) 0.1915(6) 0.0215(10) Uani 1 1 d .
C8 C 0.8569(5) 0.1884(2) 0.3113(6) 0.0213(10) Uani 1 1 d .
C9 C 1.0564(5) 0.1120(3) 0.3834(7) 0.0340(13) Uani 1 1 d .
H9A H 1.0658 0.0635 0.3925 0.051 Uiso 1 1 calc R
H9B H 1.0792 0.1315 0.4982 0.051 Uiso 1 1 calc R
H9C H 1.1116 0.1298 0.3218 0.051 Uiso 1 1 calc R
C10 C 0.8685(5) 0.0249(2) 0.0924(7) 0.0317(12) Uani 1 1 d .
H10A H 0.8981 0.0322 -0.0066 0.047 Uiso 1 1 calc R
H10B H 0.7924 -0.0026 0.0583 0.047 Uiso 1 1 calc R
H10C H 0.9339 0.0020 0.1824 0.047 Uiso 1 1 calc R
C11 C 0.6104(6) 0.1022(3) -0.0483(7) 0.0398(14) Uani 1 1 d .
H11A H 0.5354 0.1266 -0.0452 0.060 Uiso 1 1 calc R
H11B H 0.5971 0.0544 -0.0375 0.060 Uiso 1 1 calc R
H11C H 0.6265 0.1109 -0.1569 0.060 Uiso 1 1 calc R
C12 C 0.6325(5) 0.2374(3) 0.1716(7) 0.0335(13) Uani 1 1 d .
H12A H 0.6391 0.2567 0.2834 0.050 Uiso 1 1 calc R
H12B H 0.5499 0.2165 0.1239 0.050 Uiso 1 1 calc R
H12C H 0.6427 0.2726 0.0943 0.050 Uiso 1 1 calc R
C13 C 0.9102(5) 0.2452(3) 0.4309(7) 0.0326(13) Uani 1 1 d .
H13A H 0.9489 0.2776 0.3734 0.049 Uiso 1 1 calc R
H13B H 0.9737 0.2281 0.5331 0.049 Uiso 1 1 calc R
H13C H 0.8426 0.2668 0.4640 0.049 Uiso 1 1 calc R
Cl4 Cl 0.29629(19) 0.13012(8) 1.0965(2) 0.0544(4) Uani 1 1 d .
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'
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 C8 119.87(15) . .
O1 Ir1 C7 96.88(15) . .
C8 Ir1 C7 39.24(18) . .
O1 Ir1 C6 108.40(15) . .
C8 Ir1 C6 66.41(18) . .
C7 Ir1 C6 39.61(18) . .
O1 Ir1 C5 145.72(16) . .
C8 Ir1 C5 65.82(17) . .
C7 Ir1 C5 65.87(17) . .
C6 Ir1 C5 39.57(18) . .
O1 Ir1 O2 75.67(11) . .
C8 Ir1 O2 163.69(15) . .
C7 Ir1 O2 140.75(16) . .
C6 Ir1 O2 105.42(15) . .
C5 Ir1 O2 98.70(14) . .
O1 Ir1 C4 159.59(16) . .
C8 Ir1 C4 39.73(18) . .
C7 Ir1 C4 66.06(18) . .
C6 Ir1 C4 66.19(18) . .
C5 Ir1 C4 38.74(18) . .
O2 Ir1 C4 124.56(15) . .
O1 Ir1 Cl2 84.77(10) . .
C8 Ir1 Cl2 100.18(13) . .
C7 Ir1 Cl2 132.87(13) . .
C6 Ir1 Cl2 164.47(13) . .
C5 Ir1 Cl2 129.00(14) . .
O2 Ir1 Cl2 85.46(9) . .
C4 Ir1 Cl2 98.58(13) . .
C2 O1 Ir1 116.6(3) . .
C1 O2 Ir1 115.6(3) . .
Cl3 C14 Cl4 111.4(3) . .
O2 C1 C3 125.4(4) . 3_656
O2 C1 C2 116.0(4) . .
C3 C1 C2 118.6(4) 3_656 .
O1 C2 C3 124.2(4) . .
O1 C2 C1 115.0(4) . .
C3 C2 C1 120.8(4) . .
C2 C3 C1 120.6(4) . 3_656
C2 C3 Cl1 119.3(3) . .
C1 C3 Cl1 120.1(3) 3_656 .
C5 C4 C8 107.4(4) . .
C5 C4 C9 126.2(4) . .
C8 C4 C9 126.3(5) . .
C5 C4 Ir1 70.4(3) . .
C8 C4 Ir1 69.3(3) . .
C9 C4 Ir1 126.5(3) . .
C4 C5 C6 109.2(4) . .
C4 C5 C10 126.1(5) . .
C6 C5 C10 124.7(5) . .
C4 C5 Ir1 70.9(3) . .
C6 C5 Ir1 70.1(2) . .
C10 C5 Ir1 125.4(3) . .
C7 C6 C5 106.8(4) . .
C7 C6 C11 127.4(5) . .
C5 C6 C11 125.7(5) . .
C7 C6 Ir1 70.0(3) . .
C5 C6 Ir1 70.3(3) . .
C11 C6 Ir1 128.2(3) . .
C8 C7 C6 108.5(4) . .
C8 C7 C12 125.9(5) . .
C6 C7 C12 125.7(5) . .
C8 C7 Ir1 70.1(3) . .
C6 C7 Ir1 70.4(3) . .
C12 C7 Ir1 124.0(3) . .
C7 C8 C4 108.1(4) . .
C7 C8 C13 125.5(5) . .
C4 C8 C13 126.2(5) . .
C7 C8 Ir1 70.7(3) . .
C4 C8 Ir1 71.0(2) . .
C13 C8 Ir1 127.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 O1 2.116(3) .
Ir1 C8 2.124(4) .
Ir1 C7 2.132(4) .
Ir1 C6 2.136(5) .
Ir1 C5 2.140(4) .
Ir1 O2 2.140(3) .
Ir1 C4 2.147(5) .
Ir1 Cl2 2.3845(14) .
O1 C2 1.276(5) .
O2 C1 1.265(5) .
Cl1 C3 1.729(4) .
Cl3 C14 1.761(5) .
C14 Cl4 1.764(5) .
C1 C3 1.395(6) 3_656
C1 C2 1.516(6) .
C2 C3 1.381(6) .
C3 C1 1.395(6) 3_656
C4 C5 1.422(7) .
C4 C8 1.451(7) .
C4 C9 1.487(7) .
C5 C6 1.447(7) .
C5 C10 1.491(6) .
C6 C7 1.446(7) .
C6 C11 1.492(7) .
C7 C8 1.429(7) .
C7 C12 1.502(7) .
C8 C13 1.504(6) .
