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_4087034
_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         'C62 H78 Ag Cl Ir N2, C2 F6 N O4 S2'
_chemical_formula_sum            'C64 H78 Ag Cl F6 Ir N3 O4 S2'
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_space_group_IT_number           14
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_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
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_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
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_diffrn_orient_matrix_UB_33      0.0066902
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_diffrn_radiation_type           CuK\a
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_diffrn_source                   'sealed X-ray tube'
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_exptl_absorpt_correction_T_min  0.299
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_exptl_absorpt_process_details
;
      CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.615
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_refine_ls_number_restraints     286
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0528
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_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0660P)^2^+9.4870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.11
_reflns_number_gt                8752
_reflns_number_total             10729
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           sg643
_cod_depositor_comments
'Adding full bibliography for 4087022--4087034.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
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_shelx_res_checksum              83562
_shelx_hkl_checksum              54276