#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/40/7004049.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_7004049
loop_
_publ_author_name
'Klerman, Yulie'
'Ben-Ari, Eyal'
'Diskin-Posner, Yael'
'Leitus, Gregory'
'Shimon, Linda J. W.'
'Ben-David, Yehoshoa'
'Milstein, David'
_publ_section_title
;
 Pyridine-based SNS-iridium and -rhodium sulfide complexes, including
 d8--d8 metal--metal interactions in the solid state
;
_journal_issue                   24
_journal_name_full               'Dalton Transactions'
_journal_page_first              3226
_journal_page_last               3234
_journal_paper_doi               10.1039/b802223b
_journal_year                    2008
_chemical_formula_moiety         'C16 H25 Ir N O S2, B F4'
_chemical_formula_sum            'C16 H25 B F4 Ir N O S2'
_chemical_formula_weight         590.50
_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                 99.40(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8320(18)
_cell_length_b                   10.614(2)
_cell_length_c                   22.104(4)
_cell_measurement_reflns_used    6229
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.55
_cell_volume                     2044.3(7)
_computing_cell_refinement       HKL
_computing_data_collection       'Collect package (Bruker Nonius)'
_computing_data_reduction        HKL
_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      120(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4627
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    6.776
_exptl_absorpt_correction_T_max  0.3443
_exptl_absorpt_correction_T_min  0.1327
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            'intense blue'
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.397
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4627
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0297P)²+4.5850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0656
_reflns_number_gt                3762
_reflns_number_total             4627
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802223b.txt
_cod_data_source_block           m775a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2044.2(7)
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7004049
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.098204(17) 0.537434(16) 0.447301(7) 0.02129(6) Uani 1 1 d . . .
S1 S 0.07467(12) 0.34131(10) 0.40248(5) 0.0244(2) Uani 1 1 d . . .
S2 S 0.09452(12) 0.74672(10) 0.47341(5) 0.0241(2) Uani 1 1 d . . .
O1 O 0.3826(3) 0.4752(3) 0.53475(15) 0.0337(8) Uani 1 1 d . . .
N1 N -0.1096(4) 0.5745(4) 0.39189(15) 0.0220(8) Uani 1 1 d . . .
C1 C 0.2766(5) 0.5003(4) 0.4993(2) 0.0263(9) Uani 1 1 d . . .
C2 C -0.1254(5) 0.3506(4) 0.3680(2) 0.0266(10) Uani 1 1 d . . .
H2A H -0.1396 0.3049 0.3284 0.032 Uiso 1 1 calc R . .
H2B H -0.1876 0.3072 0.3950 0.032 Uiso 1 1 calc R . .
C3 C -0.1841(5) 0.4812(4) 0.35684(18) 0.0227(9) Uani 1 1 d . . .
C4 C -0.3170(5) 0.5072(5) 0.3161(2) 0.0328(11) Uani 1 1 d . . .
H4 H -0.3659 0.4425 0.2903 0.039 Uiso 1 1 calc R . .
C5 C -0.3779(5) 0.6258(5) 0.3130(2) 0.0332(11) Uani 1 1 d . . .
H5 H -0.4691 0.6440 0.2851 0.040 Uiso 1 1 calc R . .
C6 C -0.3054(5) 0.7194(5) 0.3508(2) 0.0313(10) Uani 1 1 d . . .
H6 H -0.3470 0.8020 0.3497 0.038 Uiso 1 1 calc R . .
C7 C -0.1719(5) 0.6909(4) 0.39023(18) 0.0243(9) Uani 1 1 d . . .
C8 C -0.1001(5) 0.7847(4) 0.4368(2) 0.0287(10) Uani 1 1 d . . .
H8A H -0.1655 0.7924 0.4690 0.034 Uiso 1 1 calc R . .
H8B H -0.0988 0.8679 0.4166 0.034 Uiso 1 1 calc R . .
C9 C 0.1746(6) 0.3386(5) 0.3344(2) 0.0334(11) Uani 1 1 d . . .
C10 C 0.1220(7) 0.4450(5) 0.2901(2) 0.0427(13) Uani 1 1 d . . .
H10A H 0.1839 0.4453 0.2571 0.064 Uiso 1 1 calc R . .
H10B H 0.1344 0.5256 0.3120 0.064 Uiso 1 1 calc R . .
H10C H 0.0137 0.4329 0.2726 0.064 Uiso 1 1 calc R . .
C11 C 0.3439(6) 0.3497(6) 0.3608(3) 0.0521(15) Uani 1 1 d . . .
H11A H 0.3705 0.2872 0.3934 0.078 Uiso 1 1 calc R . .
H11B H 0.3652 0.4345 0.3776 0.078 Uiso 1 1 calc R . .
H11C H 0.4051 0.3345 0.3283 0.078 Uiso 1 1 calc R . .
C12 C 0.1400(7) 0.2105(5) 0.3042(3) 0.0490(14) Uani 1 1 d . . .
H12A H 0.0290 0.2018 0.2911 0.073 Uiso 1 1 calc R . .
H12B H 0.1765 0.1438 0.3337 0.073 Uiso 1 1 calc R . .
H12C H 0.1921 0.2035 0.2685 0.073 Uiso 1 1 calc R . .
C13 C 0.2190(5) 0.8432(4) 0.4302(2) 0.0294(10) Uani 1 1 d . . .
C14 C 0.2052(6) 0.9783(4) 0.4514(2) 0.0381(12) Uani 1 1 d . . .
H14A H 0.2759 1.0321 0.4332 0.057 Uiso 1 1 calc R . .
H14B H 0.2312 0.9820 0.4962 0.057 Uiso 1 1 calc R . .
H14C H 0.0998 1.0079 0.4386 0.057 Uiso 1 1 calc R . .
C15 C 0.3817(5) 0.7939(5) 0.4512(2) 0.0380(12) Uani 1 1 d . . .
H15A H 0.3879 0.7058 0.4385 0.057 Uiso 1 1 calc R . .
H15B H 0.4071 0.7997 0.4959 0.057 Uiso 1 1 calc R . .
H15C H 0.4545 0.8446 0.4325 0.057 Uiso 1 1 calc R . .
C16 C 0.1710(6) 0.8302(5) 0.3610(2) 0.0405(12) Uani 1 1 d . . .
H16A H 0.0666 0.8627 0.3490 0.061 Uiso 1 1 calc R . .
H16B H 0.1740 0.7412 0.3494 0.061 Uiso 1 1 calc R . .
H16C H 0.2417 0.8784 0.3400 0.061 Uiso 1 1 calc R . .
B1 B -0.3613(7) 1.0785(6) 0.3438(3) 0.0360(13) Uani 1 1 d . . .
F1 F -0.2131(4) 1.0325(3) 0.35544(15) 0.0507(8) Uani 1 1 d . . .
F2 F -0.3694(4) 1.1790(3) 0.30398(14) 0.0537(9) Uani 1 1 d . . .
F3 F -0.4619(4) 0.9881(3) 0.3180(2) 0.0774(13) Uani 1 1 d . . .
F4 F -0.3973(5) 1.1201(6) 0.39801(17) 0.1038(17) 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
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
_geom_angle_publ_flag
C1 Ir1 N1 176.91(16) . . ?
C1 Ir1 S2 95.52(15) . . ?
N1 Ir1 S2 85.27(11) . . ?
C1 Ir1 S1 94.78(15) . . ?
N1 Ir1 S1 84.72(11) . . ?
S2 Ir1 S1 168.40(4) . . ?
C2 S1 C9 102.7(2) . . ?
C2 S1 Ir1 98.37(15) . . ?
C9 S1 Ir1 109.87(16) . . ?
C8 S2 C13 104.0(2) . . ?
C8 S2 Ir1 98.85(15) . . ?
C13 S2 Ir1 111.51(15) . . ?
C7 N1 C3 119.6(4) . . ?
C7 N1 Ir1 120.5(3) . . ?
C3 N1 Ir1 119.9(3) . . ?
O1 C1 Ir1 175.5(4) . . ?
C3 C2 S1 114.3(3) . . ?
C3 C2 H2A 108.7 . . ?
S1 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
S1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
N1 C3 C4 120.4(4) . . ?
N1 C3 C2 117.5(4) . . ?
C4 C3 C2 122.0(4) . . ?
C5 C4 C3 120.1(5) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 119.3(4) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C7 C6 C5 119.2(4) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
N1 C7 C6 121.3(4) . . ?
N1 C7 C8 117.7(4) . . ?
C6 C7 C8 120.7(4) . . ?
C7 C8 S2 114.9(3) . . ?
C7 C8 H8A 108.5 . . ?
S2 C8 H8A 108.5 . . ?
C7 C8 H8B 108.5 . . ?
S2 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C10 C9 C11 111.6(4) . . ?
C10 C9 C12 111.3(4) . . ?
C11 C9 C12 110.6(4) . . ?
C10 C9 S1 112.0(3) . . ?
C11 C9 S1 104.8(3) . . ?
C12 C9 S1 106.2(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C16 111.9(4) . . ?
C14 C13 C15 110.4(4) . . ?
C16 C13 C15 111.5(4) . . ?
C14 C13 S2 105.9(3) . . ?
C16 C13 S2 111.8(3) . . ?
C15 C13 S2 105.0(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
F4 B1 F3 111.4(5) . . ?
F4 B1 F2 108.4(5) . . ?
F3 B1 F2 108.3(4) . . ?
F4 B1 F1 107.5(4) . . ?
F3 B1 F1 111.2(5) . . ?
F2 B1 F1 110.0(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 C1 1.835(5) . ?
Ir1 N1 2.071(3) . ?
Ir1 S2 2.2966(12) . ?
Ir1 S1 2.3002(11) . ?
S1 C2 1.809(4) . ?
S1 C9 1.865(5) . ?
S2 C8 1.821(4) . ?
S2 C13 1.875(5) . ?
O1 C1 1.150(5) . ?
N1 C7 1.351(6) . ?
N1 C3 1.359(6) . ?
C2 C3 1.487(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.385(6) . ?
C4 C5 1.366(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.380(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.497(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.517(7) . ?
C9 C11 1.518(7) . ?
C9 C12 1.524(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.520(6) . ?
C13 C16 1.525(6) . ?
C13 C15 1.529(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
B1 F4 1.362(7) . ?
B1 F3 1.367(7) . ?
B1 F2 1.377(6) . ?
B1 F1 1.381(6) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Ir1 S1 C2 163.1(2) . . . . ?
N1 Ir1 S1 C2 -13.86(17) . . . . ?
S2 Ir1 S1 C2 -44.3(3) . . . . ?
C1 Ir1 S1 C9 -90.1(2) . . . . ?
N1 Ir1 S1 C9 92.92(19) . . . . ?
S2 Ir1 S1 C9 62.5(3) . . . . ?
C1 Ir1 S2 C8 -168.1(2) . . . . ?
N1 Ir1 S2 C8 8.89(17) . . . . ?
S1 Ir1 S2 C8 39.3(3) . . . . ?
C1 Ir1 S2 C13 82.9(2) . . . . ?
N1 Ir1 S2 C13 -100.07(18) . . . . ?
S1 Ir1 S2 C13 -69.6(3) . . . . ?
S2 Ir1 N1 C7 -1.2(3) . . . . ?
S1 Ir1 N1 C7 -175.3(3) . . . . ?
S2 Ir1 N1 C3 178.8(3) . . . . ?
S1 Ir1 N1 C3 4.7(3) . . . . ?
C9 S1 C2 C3 -89.3(3) . . . . ?
Ir1 S1 C2 C3 23.3(3) . . . . ?
C7 N1 C3 C4 5.0(6) . . . . ?
Ir1 N1 C3 C4 -175.0(3) . . . . ?
C7 N1 C3 C2 -169.9(4) . . . . ?
Ir1 N1 C3 C2 10.2(5) . . . . ?
S1 C2 C3 N1 -23.9(5) . . . . ?
S1 C2 C3 C4 161.3(3) . . . . ?
N1 C3 C4 C5 -3.0(7) . . . . ?
C2 C3 C4 C5 171.6(4) . . . . ?
C3 C4 C5 C6 0.1(7) . . . . ?
C4 C5 C6 C7 1.0(7) . . . . ?
C3 N1 C7 C6 -4.0(6) . . . . ?
Ir1 N1 C7 C6 176.0(3) . . . . ?
C3 N1 C7 C8 170.1(4) . . . . ?
Ir1 N1 C7 C8 -9.9(5) . . . . ?
C5 C6 C7 N1 1.0(6) . . . . ?
C5 C6 C7 C8 -172.9(4) . . . . ?
N1 C7 C8 S2 18.6(5) . . . . ?
C6 C7 C8 S2 -167.3(3) . . . . ?
C13 S2 C8 C7 98.4(4) . . . . ?
Ir1 S2 C8 C7 -16.5(3) . . . . ?
C2 S1 C9 C10 51.0(4) . . . . ?
Ir1 S1 C9 C10 -52.9(4) . . . . ?
C2 S1 C9 C11 172.2(3) . . . . ?
Ir1 S1 C9 C11 68.3(4) . . . . ?
C2 S1 C9 C12 -70.7(4) . . . . ?
Ir1 S1 C9 C12 -174.6(3) . . . . ?
C8 S2 C13 C14 74.1(4) . . . . ?
Ir1 S2 C13 C14 179.7(3) . . . . ?
C8 S2 C13 C16 -48.0(4) . . . . ?
Ir1 S2 C13 C16 57.6(4) . . . . ?
C8 S2 C13 C15 -169.1(3) . . . . ?
Ir1 S2 C13 C15 -63.5(3) . . . . ?
