#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/44/2004470.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_2004470
loop_
_publ_author_name
'Theron, M.'
'Purcell, W.'
'Basson, S. S.'
_publ_section_title
;
 (η⁴-Cycloocta-1,5-diene)(2-pyridinethiolato
 N-oxide-κO,κS)iridium(I)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              336
_journal_page_last               338
_journal_paper_doi               10.1107/S0108270195008729
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C13 H16 Ir N O S'
_chemical_formula_weight         426.53
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'Cromer & Mann (1968)'
_cell_angle_alpha                90
_cell_angle_beta                 92.31(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.631(2)
_cell_length_b                   10.840(2)
_cell_length_c                   11.080(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    298
_cell_measurement_theta_max      17
_cell_measurement_theta_min      16
_cell_volume                     1275.8(4)
_computing_cell_refinement       'XTL/XTLE Structure Determination System'
_computing_data_collection
'XTL/XTLE Structure Determination System (Syntex, 1976)'
_computing_data_reduction        'PROFIT (Streltzov & Zavodnik, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'Word for Windows'
_computing_structure_refinement  'SHELX76, SHELXS86'
_computing_structure_solution
'SHELX76 (Sheldrick, 1976), SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Syntex P-1'
_diffrn_measurement_method       'θ/2θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1589
_diffrn_reflns_theta_max         27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.6
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type
'empirical, \DF (Akselrud, Grin, Zavalii, Pecharsky & Fundamunsky, 1989)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.220
_exptl_crystal_density_meas      2.2
_exptl_crystal_density_method    'flotation in thallium formate'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.5
_refine_diff_density_min         -1.1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.77
_refine_ls_hydrogen_treatment
'H atoms calculated, overall isotropic displacement parameter refined'
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1531
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.097
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          1531
_reflns_number_total             1589
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            bk1135.cif
_cod_data_source_block           bk1135a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' unit' changed to 'unit'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1275.8(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004470
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2+x,1/2-y,1/2+z
-1/2-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(1) .54007(5) .24284(5) .72188(4) .0370(3)
S(1) .4315(4) .1294(3) .5805(3) .0440(10)
O(1) .4964(9) .1036(8) .8354(8) .039(2)
N(1) .4248(10) .0103(10) .7903(10) .037(3)
C(1) .3867(13) .0096(13) .6705(13) .042(3)
C(3) .2880(15) -0.1853(14) .7057(14) .058(4)
C(6) .6942(15) .2996(14) .8363(11) .048(3)
C(5) .3980(14) -.0824(13) .8672(13) .049(4)
C(11) .6267(19) .3514(16) .5956(16) .073(5)
C(10) .5174(18) .4109(13) .6266(12) .054(4)
C(2) .3166(14) -.0903(14) .6276(13) .048(4)
C(7) .5882(17) .3632(14) .8680(14) .058(4)
C(4) .3301(15) -0.1808(14) .8255(14) .054(4)
C(8) .563(2) .4964(16) .8424(14) .074(5)
C(13) .8019(16) .3579(18) .7660(14) .067(5)
C(9) .521(3) .5204(15) .7153(15) .090(7)
C(12) .7594(19) .393(2) .6366(16) .087(6)
H(2) .2746(13) -0.1159(14) .5408(13) .13(2)
H(3) .2334(15) -0.2498(14) .6507(14) .13(2)
H(4) .2966(14) -0.2651(14) .8651(14) .13(2)
H(5) .3884(14) -0.1413(13) .9449(13) .13(2)
H(81) .649(2) .5476(16) .8615(14) .13(2)
H(82) .491(2) .5280(16) .9009(14) .13(2)
H(91) .427(3) .5574(15) .7167(15) .13(2)
H(92) .583(3) .5889(15) .6799(15) .13(2)
H(121) .8249(19) .352(2) .5762(16) .13(2)
H(122) .7632(19) .492(2) .6293(16) .13(2)
H(131) .8783(16) .2925(18) .7626(14) .13(2)
H(132) .8342(16) .4401(18) .8129(14) .13(2)
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(1) Ir(1) O(1) 84.4(3) yes
O(1) Ir(1) C(6) 92.0(4) yes
O(1) Ir(1) C(11) 163.6(6) yes
S(1) Ir(1) C(10) 94.5(4) yes
C(6) Ir(1) C(10) 96.8(6) yes
S(1) Ir(1) C(7) 163.4(5) yes
C(6) Ir(1) C(7) 37.9(6) yes
C(10) Ir(1) C(7) 82.6(6) yes
Ir(1) O(1) N(1) 117.9(7) yes
O(1) N(1) C(5) 116.9(11) yes
S(1) C(1) N(1) 118.7(10) yes
N(1) C(1) C(2) 118.0(13) yes
Ir(1) C(6) C(7) 71.2(9) yes
C(7) C(6) C(13) 124(2) yes
Ir(1) C(11) C(10) 72.3(9) yes
C(10) C(11) C(12) 124(2) yes
Ir(1) C(10) C(9) 110.3(10) yes
C(1) C(2) C(3) 119.6(14) yes
Ir(1) C(7) C(8) 114.4(11) yes
C(3) C(4) C(5) 120.0(14) yes
C(6) C(13) C(12) 112.1(13) yes
C(11) C(12) C(13) 116.0(14) yes
S(1) Ir(1) C(6) 158.2(4) yes
S(1) Ir(1) C(11) 94.0(6) yes
C(6) Ir(1) C(11) 83.4(7) yes
O(1) Ir(1) C(10) 157.7(5) yes
C(11) Ir(1) C(10) 38.6(6) yes
O(1) Ir(1) C(7) 92.2(5) yes
C(11) Ir(1) C(7) 93.8(7) yes
Ir(1) S(1) C(1) 98.9(5) yes
O(1) N(1) C(1) 120.2(10) yes
C(1) N(1) C(5) 122.8(12) yes
S(1) C(1) C(2) 123.3(12) yes
C(2) C(3) C(4) 120.1(14) yes
Ir(1) C(6) C(13) 112.8(9) yes
N(1) C(5) C(4) 119.4(13) yes
Ir(1) C(11) C(12) 113.3(11) yes
Ir(1) C(10) C(11) 69.1(9) yes
C(11) C(10) C(9) 121(2) yes
C(6) C(7) C(8) 125(2) yes
C(7) C(8) C(9) 113.2(14) yes
C(10) C(9) C(8) 117.9(14) yes
Ir(1) C(7) C(6) 70.9(8) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ir(1) S(1) 2.270(4) yes
Ir(1) C(6) 2.122(13) yes
Ir(1) C(10) 2.114(14) yes
S(1) C(1) 1.717(14) yes
N(1) C(1) 1.37(2) yes
C(1) C(2) 1.39(2) yes
C(3) C(4) 1.39(2) yes
C(6) C(13) 1.55(2) yes
C(11) C(10) 1.38(2) yes
C(10) C(9) 1.54(2) yes
C(8) C(9) 1.48(2) yes
Ir(1) O(1) 2.031(9) yes
Ir(1) C(11) 2.07(2) yes
Ir(1) C(7) 2.125(14) yes
O(1) N(1) 1.349(13) yes
N(1) C(5) 1.36(2) yes
C(3) C(2) 1.39(2) yes
C(6) C(7) 1.38(2) yes
C(5) C(4) 1.36(2) yes
C(11) C(12) 1.53(3) yes
C(7) C(8) 1.49(2) yes
C(13) C(12) 1.53(2) yes
