#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/39/2003903.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_2003903
loop_
_publ_author_name
'Theron, M.'
'Basson, S. S.'
'Purcell, W.'
_publ_section_title
(η⁴-1,5-Cyclooctadiene)(N-hydroxy-4-methoxy-N-methylthiobenzamido-O,S)iridium(I)
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1750
_journal_page_last               1752
_journal_paper_doi               10.1107/S0108270195002666
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C17 H22 Ir1 N1 O2 S1'
_chemical_formula_sum            'C17 H22 Ir N O2 S'
_chemical_formula_weight         496.6
_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_type_scat_source           'Cromer & Mann (1968)'
_cell_angle_alpha                90.
_cell_angle_beta                 95.37(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.811(3)
_cell_length_b                   10.122(1)
_cell_length_c                   13.176(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    298
_cell_measurement_theta_max      17
_cell_measurement_theta_min      16
_cell_volume                     1701.1(8)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3313
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        1.6
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.46
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.94
_exptl_crystal_density_meas      1.90
_exptl_crystal_density_method    'flotation in NaI'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.9
_refine_diff_density_min         -1.6
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2517
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         0.082
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.032
_reflns_number_observed          2517
_reflns_number_total             2793
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            jz1014.cif
_cod_data_source_block           jz1014a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C17 H22 Ir1 N1 O2 S1'
_cod_database_code               2003903
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ir .67570(3) -.02024(4) .13392(3) .035(2)
S .8073(2) .0268(3) .0349(2) .046(1)
O(1) .6540(6) .1786(7) .1333(6) .048(2)
N .7216(7) .2517(9) .0804(8) .047(2)
C(1) .7945(8) .1963(11) .0325(9) .042(2)
C(2) .8654(8) .2745(11) -.0243(8) .042(2)
C(3) .8297(9) .3497(11) -.1071(9) .050(3)
C(4) .8984(9) .4165(12) -.1638(9) .051(3)
C(5) 1.0039(9) .4093(11) -.1369(9) .047(3)
C(6) 1.0429(9) .3346(11) -.0496(9) .046(3)
C(7) .9730(8) .2661(11) .0033(9) .045(3)
O(2) 1.0800(6) .4721(9) -.1849(7) .062(2)
C(8) 1.0467(13) .5563(17) -.2701(10) .082(4)
C(9) .6983(11) .3925(11) .0894(13) .069(4)
C(10) .6599(11) -.2241(12) .0948(11) .064(4)
C(11) .5473(11) -.2720(16) .0934(14) .091(5)
C(12) .4737(10) -.1776(14) .1229(13) .072(4)
C(13) .5161(9) -.0476(12) .1674(10) .053(3)
C(14) .5886(9) -.0409(12) .2642(9) .051(3)
C(15) .6213(12) -.1575(15) .3307(10) .070(4)
C(16) .7085(14) -.2350(17) .2958(11) .086(5)
C(17) .7372(11) -.2064(12) .1892(10) .056(3)
H(3) .7464(9) .3570(11) -.1283(9) .0103(13)
H(4) .8687(9) .4742(11) -.2292(9) .0103(9)
H(6) 1.1259(9) .3319(11) -.0256(9) .0103(13)
H(7) 1.0016(8) .2051(11) .0672(9) .0103(13)
H(81) 1.1171(13) .5961(17) -.2974(10) .103(13)
H(82) .9917(13) .6354(17) -.2614(10) .103(13)
H(83) 1.0120(13) .4849(17) -.3242(10) .103(13)
H(91) .7521(11) .4435(11) .0446(13) .103(13)
H(92) .7088(11) .4275(11) .1672(13) .103(13)
H(93) .6187(11) .4115(11) .0580(13) .103(13)
H(111) .5465(11) -.3553(16) .1446(14) .103(13)
H(112) .5220(11) -.3037(16) .0167(14) .103(13)
H(121) .4215(10) -.1545(14) .0560(13) .103(13)
H(122) .4299(10) -.2239(14) .1793(13) .103(13)
H(151) .5544(12) -.2222(15) .3331(10) .103(13)
H(152) .6451(12) -.1214(15) .4065(10) .103(13)
H(161) .7770(14) -.2167(17) .3481(11) .103(13)
H(162) .6874(14) -.3382(17) .2988(11) .0103(13)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
S Ir O(1) 84.2(2) yes
O(1) Ir C(10) 161.4(5) yes
O(1) Ir C(13) 89.7(4) yes
S Ir C(14) 161.5(3) yes
C(10) Ir C(14) 93.1(5) yes
S Ir C(17) 96.3(4) yes
C(10) Ir C(17) 41.8(5) yes
C(14) Ir C(17) 81.1(5) yes
Ir O(1) N 116.2(6) yes
O(1) N C(9) 109.8(9) yes
S C(1) N 119.4(8) yes
N C(1) C(2) 121.7(10) yes
C(1) C(2) C(7) 118.7(10) yes
C(2) C(3) C(4) 121.2(11) yes
C(4) C(5) C(6) 120.0(10) yes
C(6) C(5) O(2) 114.1(10) yes
C(2) C(7) C(6) 120.9(10) yes
Ir C(10) C(11) 112.3(9) yes
C(11) C(10) C(17) 126.1(13) yes
C(11) C(12) C(13) 117.7(11) yes
Ir C(13) C(14) 69.3(6) yes
Ir C(14) C(13) 69.7(6) yes
C(13) C(14) C(15) 124.9(11) yes
C(15) C(16) C(17) 116.6(12) yes
Ir C(17) C(16) 111.7(9) yes
Ir C(14) C(15) 113.9(8) yes
C(14) C(15) C(16) 114.3(11) yes
Ir C(17) C(10) 68.7(7) yes
C(10) C(17) C(16) 122.5(13) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ir S 2.279(3) yes
Ir C(10) 2.129(12) yes
Ir C(14) 2.145(11) yes
S C(1) 1.723(11) yes
N C(1) 1.302(14) yes
C(1) C(2) 1.464(14) yes
C(2) C(7) 1.394(14) yes
C(4) C(5) 1.37(2) yes
C(5) O(2) 1.369(13) yes
O(2) C(8) 1.44(2) yes
C(10) C(17) 1.53(2) yes
C(12) C(13) 1.52(2) yes
C(14) C(15) 1.51(2) yes
C(16) C(17) 1.51(2) yes
Ir O(1) 2.030(7) yes
Ir C(13) 2.151(11) yes
Ir C(17) 2.141(12) yes
O(1) N 1.377(11) yes
N C(9) 1.462(14) yes
C(2) C(3) 1.37(2) yes
C(3) C(4) 1.38(2) yes
C(5) C(6) 1.43(2) yes
C(6) C(7) 1.37(2) yes
C(10) C(11) 1.52(2) yes
C(11) C(12) 1.42(2) yes
C(13) C(14) 1.51(2) yes
C(15) C(16) 1.47(2) yes
