Charge-Delocalized κ2C,N-NHC-Amine Complexes of Rhodium, Iridium, and Ruthenium
Jansen, Eveline; Lutz, Martin; Bruin, Bas de; Elsevier, Cornelis J.; Organometallics 33 (2014) 2853–; doi:10.1021/om5003599

data_4083343
_publ_section_title
;
 Charge-Delocalized \k2C,N-NHC-Amine Complexes of Rhodium, Iridium, and
 Ruthenium
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2853
_journal_paper_doi               10.1021/om5003599
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C21 H29 Cl Ir N3'
_chemical_formula_sum            'C21 H29 Cl Ir N3'
_chemical_formula_weight         551.12
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.739(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4751(3)
_cell_length_b                   19.6170(6)
_cell_length_c                   10.2855(4)
_cell_measurement_reflns_used    28069
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.05
_cell_volume                     2001.53(12)
_computing_cell_refinement       Peakref
_computing_data_collection       Apex2
_computing_data_reduction        'Eval15, SADABS-2008/1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT (Sheldrick, 2012)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       '\f and \w 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  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0128
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            32160
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    6.814
_exptl_absorpt_correction_T_max  0.4305
_exptl_absorpt_correction_T_min  0.3403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.290
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         4602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0154
_refine_ls_R_factor_gt           0.0134
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0088P)^2^+1.9144P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0287
_refine_ls_wR_factor_ref         0.0291
_reflns_number_gt                4272
_reflns_number_total             4602
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om5003599_si_002.cif
_cod_data_source_block           l0343a
_cod_depositor_comments
'Adding full bibliography for 4083343--4083345.cif.'
_cod_original_cell_volume        2001.55(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4083343