An air-stable cationic iridium hydride as a highly active and general catalyst for the isomerization of terminal epoxides
Nicolas Humbert; Devendra J. Vyas; Celine Besnard; Clement Mazet; Chem.Commun. 50 (2014) 10592–; doi:10.1039/C4cc05260A

data_7115594
_publ_section_title
;
 An air-stable cationic iridium hydride as a highly active and general
 catalyst for the isomerization of terminal epoxides
;
_journal_name_full               Chem.Commun.
_journal_page_first              10592
_journal_paper_doi               10.1039/C4cc05260A
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C32 H12 B F24, C36 H54 Ir N P'
_chemical_formula_sum            'C68 H66 B F24 Ir N P'
_chemical_formula_weight         1587.19
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
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Olex2 1.2-beta
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_cell_measurement_temperature    180(2)
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
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_computing_publication_material
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
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SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
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_diffrn_detector_area_resol_mean 10.4679
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_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
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_diffrn_orient_matrix_UB_12      -0.0168413000
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_diffrn_radiation_monochromator  mirror
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_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0296
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_diffrn_reflns_limit_l_min       -34
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_diffrn_source                   'SuperNova (Mo) X-ray Source'
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.574
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_exptl_crystal_F_000             3176
_exptl_crystal_size_max          0.4478
_exptl_crystal_size_mid          0.2515
_exptl_crystal_size_min          0.1980
_refine_diff_density_max         3.383
_refine_diff_density_min         -1.607
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         26772
_refine_ls_number_restraints     815
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0591
_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^)+(0.0962P)^2^+14.8384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1641
_refine_ls_wR_factor_ref         0.1674
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc05260a2.cif
_cod_data_source_block           exp1391
_cod_database_code               7115594
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C68 H65 B1 F24 Ir1 N1 P1'
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32