In-Depth Study on Chloride Abstractions from (NHC)Ir(COD)Cl Complexes
Sipos, Gellért; Gao, Pengchao; Foster, Daven; Skelton, Brian W.; Sobolev, Alexandre N.; Dorta, Reto; Organometallics 36 (2017) 801–; doi:10.1021/acs.organomet.6b00864

data_4087027
_publ_section_title
;
 In-Depth Study on Chloride Abstractions from (NHC)Ir(COD)Cl Complexes
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              801
_journal_paper_doi               10.1021/acs.organomet.6b00864
_journal_volume                  36
_journal_year                    2017
_chemical_formula_moiety         'C56 H70 Ag Cl F3 Ir N2 O3 S, 1.5(C6 D6)'
_chemical_formula_sum            'C65 H70 Ag Cl D9 F3 Ir N2 O3 S'
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_diffrn_detector                 'CCD plate'
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_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_orient_matrix_UB_33      0.0023379
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_min         1.927
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.71
_exptl_absorpt_correction_T_max  0.655
_exptl_absorpt_correction_T_min  0.418
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
      CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)

;
_exptl_crystal_colour            orange
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0307P)^2^+7.0015P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0806
_reflns_number_gt                16906
_reflns_number_total             20892
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00864_si_003.cif
_cod_data_source_block           sg674a
_cod_depositor_comments
'Adding full bibliography for 4087022--4087034.cif.'
_cod_original_cell_volume        5927.63(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4087027
_shelx_res_checksum              28535
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