Tunable Hemilabile Ligands for Adaptive Transition Metal Complexes
Lindner, Ronald; van den Bosch, Bart; Lutz, Martin; Reek, Joost N. H.; van der Vlugt, Jarl Ivar; Organometallics 30 (2011) 499–; doi:10.1021/om100804k

data_4063662
_publ_section_title
;
 Tunable Hemilabile Ligands for Adaptive Transition Metal Complexes
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              499
_journal_paper_doi               10.1021/om100804k
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C32 H42 Ir N2 P'
_chemical_formula_sum            'C32 H42 Ir N2 P'
_chemical_formula_weight         677.85
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.812(2)
_cell_angle_beta                 97.385(1)
_cell_angle_gamma                93.308(1)
_cell_formula_units_Z            2
_cell_length_a                   10.50720(16)
_cell_length_b                   10.6841(2)
_cell_length_c                   13.3462(2)
_cell_measurement_reflns_used    27276
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.58
_cell_volume                     1443.05(4)
_computing_cell_refinement       Peakref
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Eval14, Sadabs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33596
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    4.704
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         6622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0152
_refine_ls_R_factor_gt           0.0129
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0131P)^2^+0.9497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0290
_refine_ls_wR_factor_ref         0.0297
_reflns_number_gt                6247
_reflns_number_total             6622
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om100804k_si_001.cif
_cod_data_source_block           l0084a
_cod_original_cell_volume        1443.06(4)
_cod_database_code               4063662