Comparative Study of Rhodium and Iridium Porphyrin Diaminocarbene and N-Heterocyclic Carbene Complexes
Anding, Bernie J.; Ellern, Arkady; Woo, L. Keith; Organometallics 33 (2014) 2219–; doi:10.1021/om500081w

data_4083122
_publ_section_title
;
 Comparative Study of Rhodium and Iridium Porphyrin Diaminocarbene and
 N-Heterocyclic Carbene Complexes
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2219
_journal_paper_doi               10.1021/om500081w
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C122 H116 Ir2 N12 O2'
_chemical_formula_weight         2166.67
_chemical_name_common            Woo37
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'APEX2 v2010.3-0'
_cell_angle_alpha                107.208(2)
_cell_angle_beta                 96.730(2)
_cell_angle_gamma                90.354(2)
_cell_formula_units_Z            1
_cell_length_a                   9.8727(11)
_cell_length_b                   16.6107(19)
_cell_length_c                   18.154(2)
_cell_measurement_reflns_used    9442
_cell_measurement_temperature    173.(2)
_cell_measurement_theta_max      30.3686
_cell_measurement_theta_min      2.4665
_cell_volume                     2821.6(5)
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 Suite (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2009)'
_computing_molecular_graphics    'XSHELL (Bruker AXS, 2007)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  ' BRUKER APEX2 CCD Diffractometer'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31402
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.45
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    2.409
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1102
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.756
_refine_diff_density_min         -2.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         15795
_refine_ls_number_restraints     170
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0749P)^2^+7.2985P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1264
_reflns_number_gt                14352
_reflns_number_total             15795
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500081w_si_002.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 4083118--4083122.cif.'
_cod_database_code               4083122