(η^4^-Cycloocta-1,5-diene)(2-pyridinethiolato <i>N</i>-oxide-κ<i>O</i>,κ<i>S</i>)iridium(I)
Theron, M.; Purcell, W.; Basson, S. S.; Acta Crystallographica Section C 52 (1996) 336–338; doi:10.1107/S0108270195008729

data_2004470
_publ_section_title
;
 (\h^4^-Cycloocta-1,5-diene)(2-pyridinethiolato
 <i>N</i>-oxide-\k<i>O</i>,\k<i>S</i>)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       '\q/2\q 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