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#$Date: 2018-02-09 13:11:21 +0200 (Fri, 09 Feb 2018) $
#$Revision: 206333 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/03/2000346.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000346
loop_
_publ_author_name
'Chen, J.'
'Daniels, L. M.'
'Angelici, R. J.'
_publ_section_title
;
 Structure of a ring-opened 2,5-dimethylthiophene complex,
 (η⁵C₅Me₅)Ir(CO)(C,S-Me₂C₄H₂S)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2120
_journal_page_last               2122
_journal_paper_doi               10.1107/S0108270192003895
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C17 H23 Ir1 O1 S1'
_chemical_formula_sum            'C17 H23 Ir O S'
_chemical_formula_weight         467.6
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                102.51(2)
_cell_angle_beta                 103.43(2)
_cell_angle_gamma                81.10(2)
_cell_formula_units_Z            4
_cell_length_a                   13.694(4)
_cell_length_b                   16.519(5)
_cell_length_c                   7.740(2)
_cell_volume                     1652.5(8)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    8.164
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_F_000             904
_cod_data_source_file            hh0574.cif
_cod_data_source_block           hh0574a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2018-02-09
;
_cod_original_formula_sum        'C17 H23 Ir1 O1 S1'
_cod_database_code               2000346
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
Ir(1) .24186(3) .42651(2) .09746(5) 0
Ir(2) .21426(3) .86672(2) .55736(5) 0
S(1) .1626(2) .3924(2) -.2084(4) 0
S(2) .1997(2) .9480(2) .3349(4) 0
C(1) .1547(9) .2457(8) -.4530(10) 3
C(2) .2258(8) .2977(7) -.3010(10) 0
C(3) .3231(8) .2736(7) -.2460(10) 1
C(4) .3978(8) .3219(8) -.1080(10) 1
C(5) .3803(7) .3857(6) .0250(10) 0
C(6) .4700(8) .4275(9) .142(2) 3
C(11) .2789(7) .3363(6) .2890(10) 0
C(12) .2707(7) .4208(6) .3930(10) 0
C(13) .1675(8) .4567(6) .3410(10) 0
C(14) .1130(7) .3955(6) .2070(10) 0
C(15) .1833(7) .3230(6) .1730(10) 0
C(21) .3691(8) .2735(8) .3140(10) 3
C(22) .3483(9) .4598(8) .5480(10) 3
C(23) .1226(8) .5409(7) .425(2) 3
C(24) .0038(8) .4037(8) .118(2) 3
C(25) .1577(8) .2408(7) .0500(10) 3
C(31) .3330(10) 1.0430(8) .275(2) 3
C(32) .3224(8) .9610(7) .3250(10) 0
C(33) .4032(8) .9035(8) .3560(10) 1
C(34) .4029(8) .8203(7) .3940(10) 1
C(35) .3348(8) .7926(7) .4590(10) 0
C(36) .3462(9) .7016(8) .473(2) 3
C(41) .2357(8) .8451(7) .8430(10) 0
C(42) .1415(7) .8971(6) .7990(10) 0
C(43) .1621(7) .9736(6) .7640(10) 0
C(44) .2692(7) .9694(7) .7840(10) 0
C(45) .3157(8) .8917(7) .8350(10) 0
C(51) .2490(10) .7656(8) .910(2) 3
C(52) .0394(8) .8766(8) .811(2) 3
C(53) .0884(8) 1.0481(7) .725(2) 3
C(54) .3256(8) 1.0390(7) .771(2) 3
C(55) .4254(9) .8641(9) .885(2) 3
C(60) .2574(9) .5303(7) .0650(10) 0
C(61) .1294(8) .7949(7) .3970(10) 0
O(60) .2646(8) .5928(6) .0350(10) 0
O(61) .0762(6) .7521(6) .2950(10) 0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ir(1) S(1) 2.349(3)
Ir(1) C(5) 2.070(10)
Ir(1) C(11) 2.250(10)
Ir(1) C(12) 2.250(10)
Ir(1) C(13) 2.270(10)
Ir(1) C(14) 2.294(9)
Ir(1) C(15) 2.230(10)
Ir(1) C(60) 1.840(10)
Ir(2) S(2) 2.359(3)
Ir(2) C(35) 2.090(10)
Ir(2) C(41) 2.260(10)
Ir(2) C(42) 2.250(10)
Ir(2) C(43) 2.260(10)
Ir(2) C(44) 2.240(10)
Ir(2) C(45) 2.270(10)
Ir(2) C(61) 1.850(10)
S(1) C(2) 1.760(10)
S(2) C(32) 1.750(10)
C(1) C(2) 1.530(10)
C(2) C(3) 1.33(2)
C(3) C(4) 1.48(2)
C(4) C(5) 1.34(2)
C(5) C(6) 1.51(2)
C(31) C(32) 1.52(2)
C(32) C(33) 1.35(2)
C(33) C(34) 1.47(2)
C(34) C(35) 1.33(2)
C(35) C(36) 1.51(2)
C(60) O(60) 1.130(10)
C(61) O(61) 1.140(10)
