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_4085383
_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_absolute_configuration ad
_chemical_formula_moiety         'C19 H32 Cl Ir O7 P2'
_chemical_formula_sum            'C19 H32 Cl Ir O7 P2'
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_chemical_name_systematic
;
 (tBu)2(OMe)4(POCOP)Ir(CO)(H)(Cl)
;
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_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
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_cell_measurement_reflns_used    2330
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     2566.5(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
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_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_number            74919
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         34.59
_diffrn_reflns_theta_min         2.38
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.465
_exptl_absorpt_correction_T_max  0.8986
_exptl_absorpt_correction_T_min  0.4078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       piece
_exptl_crystal_F_000             1304
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_structure_factor_coef Fsqd
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'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+1.6767P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                9676
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_cod_data_source_file            om501166w_si_002.cif
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_cod_depositor_comments
'Adding full bibliography for 4085383--4085390.cif.'
_cod_original_cell_volume        2566.6(5)
_cod_database_code               4085383