Anion effects to deliver enhanced iridium catalysts for hydrogen isotope exchange processes.
Kennedy, Alan R.; Kerr, William J.; Moir, Rory; Reid, Marc; Organic & biomolecular chemistry 12 (2014) 7927–7931; doi:10.1039/c4ob01570c

data_7154024
_publ_section_title
;
 Anion effects to deliver enhanced iridium catalysts for hydrogen isotope
 exchange processes.
;
_journal_issue                   40
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              7927
_journal_page_last               7931
_journal_paper_doi               10.1039/c4ob01570c
_journal_volume                  12
_journal_year                    2014
_chemical_formula_sum            'C48 H51 F3 Ir N2 O3 P S'
_chemical_formula_weight         1016.14
_chemical_name_systematic
;
 ?
;
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_cell_length_c                   17.8826(4)
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_computing_cell_refinement       CrysalisPro
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    sir
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
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_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
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_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            59686
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.99
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_exptl_absorpt_coefficient_mu    3.249
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'chip cut from large tablet'
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.598
_refine_diff_density_min         -1.182
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     1075
_refine_ls_number_reflns         20864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0267P)^2^+9.4398P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                17431
_reflns_number_total             20864
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c4ob01570c2.cif
_cod_data_source_block           kerr_mr96
_cod_depositor_comments
'Adding full bibliography for 7154023--7154026.cif.'
_cod_original_cell_volume        4299.26(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7154024