Effect of Ancillary Ligands and Solvents on H/D Exchange Reactions Catalyzed by Cp*Ir Complexes
Feng, Yuee; Jiang, Bi; Boyle, Paul A.; Ison, Elon A.; Organometallics 29 (2010) 2857–; doi:10.1021/om100018x

data_4065598
_publ_section_title
;
 Effect of Ancillary Ligands and Solvents on H/D Exchange Reactions
 Catalyzed by Cp*Ir Complexes
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              2857
_journal_paper_doi               10.1021/om100018x
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C17 H27 Ir N4 O6'
_chemical_formula_weight         575.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.2228(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2935(4)
_cell_length_b                   8.2233(2)
_cell_length_c                   16.1922(5)
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    110
_cell_measurement_theta_max      36.82
_cell_measurement_theta_min      2.52
_cell_volume                     1962.68(9)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  XL
_computing_structure_solution    XS
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker-Nonius Kappa Axis X8 Apex2'
_diffrn_measurement_method       'omega and phi 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  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            57702
_diffrn_reflns_theta_full        37.86
_diffrn_reflns_theta_max         39.53
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    6.845
_exptl_absorpt_correction_T_max  0.6243
_exptl_absorpt_correction_T_min  0.2742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.868
_refine_diff_density_min         -1.880
_refine_diff_density_rms         0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         11221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0229P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0550
_refine_ls_wR_factor_ref         0.0600
_reflns_number_gt                8353
_reflns_number_total             11221
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100018x_si_002.cif
_cod_data_source_block           x10061
_cod_original_sg_symbol_H-M      ' P 21/c'
_cod_database_code               4065598