(η^4^-1,5-Cyclooctadiene)(iodo)(methyl)(thioacetylacetonato)iridium(III)
Terblans, Y. M.; Basson, S. S.; Purcell, W.; Lamprecht, G. J.; Acta Crystallographica Section C 51 (1995) 1748–1750; doi:10.1107/S010827019500254X

data_2003848
_publ_section_title
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 (\h^4^-1,5-Cyclooctadiene)(iodo)(methyl)(thioacetylacetonato)iridium(III)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1748
_journal_page_last               1750
_journal_paper_doi               10.1107/S010827019500254X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C14 H22 I Ir O S'
_chemical_formula_weight         557.50
_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                 100.35(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.879(3)
_cell_length_b                   16.867(6)
_cell_length_c                   11.826(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    298
_cell_measurement_theta_max      17
_cell_measurement_theta_min      16
_cell_volume                     1546.0(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.072
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3043
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.7
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.698
_exptl_absorpt_correction_T_max  0.9962
_exptl_absorpt_correction_T_min  0.5803
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    2.395
_exptl_crystal_density_meas      2.38
_exptl_crystal_density_method    'flotation in thallium formate'
_exptl_crystal_description       needles
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.31
_refine_diff_density_max         2.3
_refine_diff_density_min         -2.3
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.23
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2461
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         0.33
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.003F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.054
_reflns_number_observed          2461
_reflns_number_total             2762
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ab1226.cif
_cod_data_source_block           ab1226a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.003F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F)+0.003F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1546.0(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003848