The Importance of Steric Factors in Iridium Pincer Complexes
Goldberg, Jonathan M.; Wong, Gene W.; Brastow, Kenzie E.; Kaminsky, Werner; Goldberg, Karen I.; Heinekey, D. Michael; Organometallics 34 (2015) 753–; doi:10.1021/om501166w

data_4085387
_publ_section_title
;
 The Importance of Steric Factors in Iridium Pincer Complexes
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              753
_journal_paper_doi               10.1021/om501166w
_journal_volume                  34
_journal_year                    2015
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C23 H36 Cl Ir O7 P2, C H2 Cl2'
_chemical_formula_sum            'C24 H38 Cl3 Ir O7 P2'
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_chemical_name_systematic
;
 (COOMe)2(iPr)4(POCOP)Ir(CO)(H)(Cl)
;
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                90
_cell_angle_beta                 91.330(3)
_cell_angle_gamma                90
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_cell_length_c                   19.7129(12)
_cell_measurement_reflns_used    1181
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_measurement_wavelength     0.71073
_cell_volume                     3143.7(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
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_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
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_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            71980
_diffrn_reflns_theta_full        30.59
_diffrn_reflns_theta_max         30.59
_diffrn_reflns_theta_min         2
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.642
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_exptl_absorpt_correction_T_min  0.5427
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_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       clear
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.358
_refine_diff_density_min         -1.321
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         9544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0190P)^2^+8.7687P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.063
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_reflns_number_gt                7714
_reflns_number_total             9544
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om501166w_si_002.cif
_cod_data_source_block           Complex_10
_cod_depositor_comments
'Adding full bibliography for 4085383--4085390.cif.'
_cod_database_code               4085387