Radical and Non-Radical States of the [Os(PIQ)] Core (PIQ = 9,10-Phenanthreneiminoquinone): Iminosemiquinone to Iminoquinone Conversion Promoted o-Metalation Reaction.
Bera, Sachinath; Mondal, Sandip; Maity, Suvendu; Weyhermüller, Thomas; Ghosh, Prasanta; Inorganic chemistry 55 (2016) 4746–4756; doi:10.1021/acs.inorgchem.6b00040

data_4347341
_publ_section_title
;
 Radical and Non-Radical States of the [Os(PIQ)] Core (PIQ =
 9,10-Phenanthreneiminoquinone): Iminosemiquinone to Iminoquinone
 Conversion Promoted o-Metalation Reaction.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4746
_journal_page_last               4756
_journal_paper_doi               10.1021/acs.inorgchem.6b00040
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C51 H39 Br N O2 Os P2'
_chemical_formula_sum            'C51 H39 Br N O2 Os P2'
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_space_group_name_Hall           '-C 2yc'
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_diffrn_reflns_Laue_measured_fraction_full 0.991
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_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_point_group_measured_fraction_full 0.991
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         3.101
_exptl_absorpt_coefficient_mu    3.823
_exptl_absorpt_correction_T_max  0.388
_exptl_absorpt_correction_T_min  0.149
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_size_mid          0.450
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_refine_diff_density_min         -2.271
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_refine_ls_extinction_coef       0.00369(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         5568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0190P)^2^+28.7594P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_database_code               4347341
_shelx_estimated_absorpt_t_min   0.162
_shelx_estimated_absorpt_t_max   0.393
_shelxl_version_number           2013-2
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_shelx_hkl_checksum              53155
_shelx_fab_checksum              99107