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_4085384
_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         'C39 H60 Cl Ir O15 P2'
_chemical_formula_sum            'C39 H60 Cl Ir O15 P2'
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_chemical_name_systematic
;
 (tBu)2(diol)2(POCOP)Ir(CO)(H)(Cl)
;
_space_group_IT_number           19
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_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
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_cell_angle_gamma                90
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_cell_length_a                   9.2119(14)
_cell_length_b                   17.394(3)
_cell_length_c                   27.774(5)
_cell_measurement_reflns_used    'Number of Reflections here'
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     4450.3(13)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
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_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
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_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0811
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_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            188919
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         1.88
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.197
_exptl_absorpt_correction_T_max  0.8565
_exptl_absorpt_correction_T_min  0.6456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.58
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.667
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.013(3)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         10800
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_refine_ls_restrained_S_all      1.025
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
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'calc w=1/[\s^2^(Fo^2^)+(0.0119P)^2^+1.9909P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                9274
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_reflns_threshold_expression     >2\s(I)
_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        4450.2(13)
_cod_database_code               4085384