Ir(2-Phenylpyridine)2(benzene-1,2-dithiolate) Anion as a Diastereoselective Metalloligand and Nucleophile: Stereoelectronic Effect, Spectroscopy, and Computational Study of the Methylated and Aurated Complexes and their Oxygenation Products.
Nguyen, Van Ha; Khoo, Rebecca Shu Hui; Yip, John H. K.; Inorganic chemistry 54 (2015) 2264–; doi:10.1021/ic502875y

data_4342421
_publ_section_title
;
 Ir(2-Phenylpyridine)2(benzene-1,2-dithiolate) Anion as a
 Diastereoselective Metalloligand and Nucleophile: Stereoelectronic
 Effect, Spectroscopy, and Computational Study of the Methylated and
 Aurated Complexes and their Oxygenation Products.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2264
_journal_paper_doi               10.1021/ic502875y
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C29 H23 Ir N2 O2 S2'
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_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
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_symmetry_space_group_name_Hall  '-P 2yn'
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_cell_measurement_theta_min      2.53
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         1.835
_exptl_absorpt_coefficient_mu    5.737
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2008)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Block
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_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0425
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0417P)^2^+1.0650P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1016
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4725
_reflns_number_total             5529
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic502875y_si_002.cif
_cod_data_source_block           D613_1b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'Not Measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4342419--4342424.cif.
;
_cod_database_code               4342421
_shelx_estimated_absorpt_t_min   0.278
_shelx_estimated_absorpt_t_max   0.657
_shelxl_version_number           2013-3
_shelx_res_checksum              28189
_shelx_hkl_checksum              50396