#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:11:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179743 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/39/7003990.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_7003990
loop_
_publ_author_name
'Jia, Wei-Guo'
'Huang, Yuan-Biao'
'Lin, Yue-Jian'
'Jin, Guo-Xin'
_publ_section_title
;
 Syntheses and structures of half-sandwich iridium(iii) and
 rhodium(iii) complexes with organochalcogen (S, Se) ligands bearing
 N-methylimidazole and their use as catalysts for norbornene
 polymerization
;
_journal_issue                   41
_journal_name_full               'Dalton Transactions'
_journal_page_first              5612
_journal_page_last               5620
_journal_paper_doi               10.1039/B801862f
_journal_year                    2008
_chemical_formula_sum            'C19 H27 Cl2 Ir N4 Se2'
_chemical_formula_weight         732.47
_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                81.166(4)
_cell_angle_beta                 74.091(4)
_cell_angle_gamma                85.754(4)
_cell_formula_units_Z            2
_cell_length_a                   9.943(3)
_cell_length_b                   10.212(3)
_cell_length_c                   12.125(4)
_cell_measurement_reflns_used    961
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.045
_cell_measurement_theta_min      2.490
_cell_volume                     1169.3(6)
_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 0.957
_diffrn_measured_fraction_theta_max 0.957
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0714
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5882
_diffrn_reflns_theta_full        27.15
_diffrn_reflns_theta_max         27.15
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        13.16
_exptl_absorpt_coefficient_mu    9.063
_exptl_absorpt_correction_T_max  0.3434
_exptl_absorpt_correction_T_min  0.2644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.080
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.981
_refine_diff_density_min         -3.686
_refine_diff_density_rms         0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         4962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0560
_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)+(0.0960P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1498
_reflns_number_gt                3979
_reflns_number_total             4962
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B801862f.txt
_cod_data_source_block           f70926c
_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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7003990
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 0.20494(4) 0.72026(3) 0.65808(3) 0.03611(15) Uani 1 1 d . . .
Se1 Se -0.02190(10) 0.73798(10) 0.60365(8) 0.0405(2) Uani 1 1 d . . .
Se2 Se 0.23035(10) 0.96528(9) 0.59826(8) 0.0401(2) Uani 1 1 d . . .
Cl1 Cl 0.0857(3) 0.7480(2) 0.85474(19) 0.0442(5) Uani 1 1 d . . .
Cl2 Cl 0.6057(3) 0.2510(3) 0.8652(3) 0.0654(8) Uani 1 1 d . . .
N1 N -0.2321(8) 0.7149(8) 0.8204(7) 0.0419(18) Uani 1 1 d . . .
N2 N -0.1872(8) 0.9195(8) 0.7533(7) 0.0398(17) Uani 1 1 d . . .
N3 N -0.0160(8) 1.0728(7) 0.7510(7) 0.0409(18) Uani 1 1 d . . .
N4 N 0.1674(8) 1.0701(8) 0.8138(7) 0.0400(18) Uani 1 1 d . . .
C1 C -0.1505(9) 0.7947(10) 0.7326(8) 0.039(2) Uani 1 1 d . . .
C2 C -0.3196(10) 0.7911(12) 0.8971(9) 0.050(3) Uani 1 1 d . . .
H2 H -0.3851 0.7599 0.9654 0.060 Uiso 1 1 calc R . .
C3 C -0.2920(10) 0.9207(12) 0.8540(9) 0.051(3) Uani 1 1 d . . .
H3 H -0.3354 0.9949 0.8864 0.061 Uiso 1 1 calc R . .
C4 C -0.1126(10) 1.0366(10) 0.6923(9) 0.046(2) Uani 1 1 d . . .
H4A H -0.0617 1.0206 0.6148 0.055 Uiso 1 1 calc R . .
H4B H -0.1793 1.1097 0.6855 0.055 Uiso 1 1 calc R . .
C5 C 0.1231(9) 1.0363(9) 0.7289(8) 0.037(2) Uani 1 1 d . . .
C6 C 0.0598(11) 1.1237(10) 0.8923(9) 0.048(2) Uani 1 1 d . . .
H6 H 0.0647 1.1516 0.9606 0.058 Uiso 1 1 calc R . .
C7 C -0.0540(12) 1.1285(10) 0.8530(10) 0.055(3) Uani 1 1 d . . .
H7 H -0.1422 1.1629 0.8875 0.066 Uiso 1 1 calc R . .
C8 C -0.2230(13) 0.5715(11) 0.8380(10) 0.060(3) Uani 1 1 d . . .
H8A H -0.1999 0.5395 0.7645 0.089 Uiso 1 1 calc R . .
H8B H -0.3113 0.5377 0.8845 0.089 Uiso 1 1 calc R . .
H8C H -0.1517 0.5420 0.8769 0.089 Uiso 1 1 calc R . .
C9 C 0.3081(12) 1.0359(12) 0.8335(11) 0.061(3) Uani 1 1 d . . .
H9A H 0.3071 0.9497 0.8783 0.092 Uiso 1 1 calc R . .
H9B H 0.3313 1.1004 0.8746 0.092 Uiso 1 1 calc R . .
H9C H 0.3767 1.0356 0.7603 0.092 Uiso 1 1 calc R . .
C10 C 0.4214(14) 0.6659(15) 0.6396(13) 0.072(4) Uani 1 1 d . . .
C11 C 0.339(2) 0.563(2) 0.7163(13) 0.112(7) Uani 1 1 d . . .
C12 C 0.2589(15) 0.5134(11) 0.6453(13) 0.080(5) Uani 1 1 d . . .
C13 C 0.2958(11) 0.5857(10) 0.5361(10) 0.053(3) Uani 1 1 d . . .
C14 C 0.3977(10) 0.6755(11) 0.5320(10) 0.052(3) Uani 1 1 d . . .
C15 C 0.5315(17) 0.754(2) 0.664(2) 0.156(12) Uani 1 1 d . . .
H15A H 0.6076 0.7707 0.5950 0.234 Uiso 1 1 calc R . .
H15B H 0.5666 0.7088 0.7258 0.234 Uiso 1 1 calc R . .
H15C H 0.4872 0.8371 0.6842 0.234 Uiso 1 1 calc R . .
C16 C 0.338(3) 0.515(3) 0.8331(15) 0.221(19) Uani 1 1 d . . .
H16A H 0.3983 0.4372 0.8350 0.331 Uiso 1 1 calc R . .
H16B H 0.2449 0.4938 0.8775 0.331 Uiso 1 1 calc R . .
H16C H 0.3718 0.5822 0.8656 0.331 Uiso 1 1 calc R . .
C17 C 0.155(2) 0.4024(14) 0.684(2) 0.178(14) Uani 1 1 d . . .
H17A H 0.0749 0.4279 0.6556 0.267 Uiso 1 1 calc R . .
H17B H 0.1271 0.3857 0.7672 0.267 Uiso 1 1 calc R . .
H17C H 0.1989 0.3234 0.6542 0.267 Uiso 1 1 calc R . .
C18 C 0.2488(14) 0.5621(15) 0.4328(13) 0.083(5) Uani 1 1 d . . .
H18A H 0.3251 0.5234 0.3790 0.125 Uiso 1 1 calc R . .
H18B H 0.2192 0.6449 0.3959 0.125 Uiso 1 1 calc R . .
H18C H 0.1723 0.5030 0.4579 0.125 Uiso 1 1 calc R . .
C19 C 0.4676(13) 0.7691(13) 0.4225(13) 0.077(4) Uani 1 1 d . . .
H19A H 0.4597 0.8584 0.4399 0.116 Uiso 1 1 calc R . .
H19B H 0.4221 0.7641 0.3630 0.116 Uiso 1 1 calc R . .
H19C H 0.5646 0.7433 0.3962 0.116 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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
C10 Ir1 C13 63.8(4) . . ?
C10 Ir1 C12 64.9(6) . . ?
C13 Ir1 C12 37.4(5) . . ?
C10 Ir1 C11 38.8(7) . . ?
C13 Ir1 C11 64.9(5) . . ?
C12 Ir1 C11 40.1(7) . . ?
C10 Ir1 C14 37.2(5) . . ?
C13 Ir1 C14 37.9(4) . . ?
C12 Ir1 C14 63.1(4) . . ?
C11 Ir1 C14 63.8(5) . . ?
C10 Ir1 Cl1 111.4(4) . . ?
C13 Ir1 Cl1 147.4(3) . . ?
C12 Ir1 Cl1 110.1(4) . . ?
C11 Ir1 Cl1 91.1(4) . . ?
C14 Ir1 Cl1 148.6(3) . . ?
C10 Ir1 Se1 155.6(3) . . ?
C13 Ir1 Se1 92.4(3) . . ?
C12 Ir1 Se1 99.8(5) . . ?
C11 Ir1 Se1 137.0(7) . . ?
C14 Ir1 Se1 119.7(3) . . ?
Cl1 Ir1 Se1 91.28(6) . . ?
C10 Ir1 Se2 98.2(5) . . ?
C13 Ir1 Se2 120.1(3) . . ?
C12 Ir1 Se2 155.3(3) . . ?
C11 Ir1 Se2 133.5(7) . . ?
C14 Ir1 Se2 92.4(3) . . ?
Cl1 Ir1 Se2 92.36(7) . . ?
Se1 Ir1 Se2 89.31(3) . . ?
C1 Se1 Ir1 103.5(3) . . ?
C5 Se2 Ir1 103.1(3) . . ?
C1 N1 C2 109.4(9) . . ?
C1 N1 C8 125.9(9) . . ?
C2 N1 C8 124.5(9) . . ?
C1 N2 C3 110.7(9) . . ?
C1 N2 C4 125.8(8) . . ?
C3 N2 C4 122.6(9) . . ?
C5 N3 C7 108.3(8) . . ?
C5 N3 C4 125.9(8) . . ?
C7 N3 C4 124.8(9) . . ?
C5 N4 C6 110.7(8) . . ?
C5 N4 C9 125.5(8) . . ?
C6 N4 C9 123.1(9) . . ?
N2 C1 N1 106.6(8) . . ?
N2 C1 Se1 128.1(7) . . ?
N1 C1 Se1 125.2(7) . . ?
C3 C2 N1 107.2(9) . . ?
C2 C3 N2 106.1(9) . . ?
N3 C4 N2 111.8(8) . . ?
N4 C5 N3 106.4(7) . . ?
N4 C5 Se2 127.3(7) . . ?
N3 C5 Se2 126.1(7) . . ?
C7 C6 N4 107.3(9) . . ?
C6 C7 N3 107.2(9) . . ?
C14 C10 C11 109.3(13) . . ?
C14 C10 C15 121.7(16) . . ?
C11 C10 C15 128.9(15) . . ?
C14 C10 Ir1 72.4(6) . . ?
C11 C10 Ir1 71.5(7) . . ?
C15 C10 Ir1 124.9(9) . . ?
C16 C11 C10 128(2) . . ?
C16 C11 C12 128(2) . . ?
C10 C11 C12 104.7(11) . . ?
C16 C11 Ir1 126.8(10) . . ?
C10 C11 Ir1 69.7(7) . . ?
C12 C11 Ir1 69.7(6) . . ?
C13 C12 C11 107.7(13) . . ?
C13 C12 C17 125.6(19) . . ?
C11 C12 C17 126.7(19) . . ?
C13 C12 Ir1 70.7(6) . . ?
C11 C12 Ir1 70.2(7) . . ?
C17 C12 Ir1 124.8(10) . . ?
C12 C13 C14 109.0(13) . . ?
C12 C13 C18 126.1(13) . . ?
C14 C13 C18 124.5(12) . . ?
C12 C13 Ir1 71.9(7) . . ?
C14 C13 Ir1 71.9(6) . . ?
C18 C13 Ir1 128.0(8) . . ?
C10 C14 C13 109.3(12) . . ?
C10 C14 C19 127.1(12) . . ?
C13 C14 C19 123.6(11) . . ?
C10 C14 Ir1 70.4(7) . . ?
C13 C14 Ir1 70.1(6) . . ?
C19 C14 Ir1 125.1(8) . . ?
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 C10 2.142(12) . ?
Ir1 C13 2.144(10) . ?
Ir1 C12 2.159(11) . ?
Ir1 C11 2.165(11) . ?
Ir1 C14 2.167(10) . ?
Ir1 Cl1 2.404(2) . ?
Ir1 Se1 2.5049(12) . ?
Ir1 Se2 2.5072(12) . ?
Se1 C1 1.868(9) . ?
Se2 C5 1.867(9) . ?
N1 C1 1.347(12) . ?
N1 C2 1.380(13) . ?
N1 C8 1.447(14) . ?
N2 C1 1.340(12) . ?
N2 C3 1.372(12) . ?
N2 C4 1.445(13) . ?
N3 C5 1.369(11) . ?
N3 C7 1.387(13) . ?
N3 C4 1.440(12) . ?
N4 C5 1.323(12) . ?
N4 C6 1.366(13) . ?
N4 C9 1.491(13) . ?
C2 C3 1.365(16) . ?
C6 C7 1.339(17) . ?
C10 C14 1.376(16) . ?
C10 C11 1.43(2) . ?
C10 C15 1.58(2) . ?
C11 C16 1.43(2) . ?
C11 C12 1.48(2) . ?
C12 C13 1.380(18) . ?
C12 C17 1.52(2) . ?
C13 C14 1.402(14) . ?
C13 C18 1.508(17) . ?
C14 C19 1.537(18) . ?
