Preparation of polynuclear NHC complexes by post-synthetic modification of half-sandwich rhodium and iridium complexes bearing C-azolato ligands.
Aznarez, Francisco; Gao, Wen-Xi; Lin, Yue-Jian; Hahn, F. Ekkehardt; Jin, Guo-Xin; Dalton transactions (Cambridge, England : 2003) 47 (2018) 9442–9452; doi:10.1039/c8dt02212g

data_7046846
_publ_section_title
;
 Preparation of polynuclear NHC complexes by post-synthetic modification
 of half-sandwich rhodium and iridium complexes bearing C-azolato ligands.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9442
_journal_page_last               9452
_journal_paper_doi               10.1039/c8dt02212g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C30 H35 Br3 Cl8 F Ir N4'
_chemical_formula_weight         1186.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-20 deposited with the CCDC.
2018-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                114.736(2)
_cell_angle_beta                 100.776(2)
_cell_angle_gamma                92.828(2)
_cell_formula_units_Z            2
_cell_length_a                   10.636(3)
_cell_length_b                   13.9904(17)
_cell_length_c                   15.5229(19)
_cell_measurement_reflns_used    6483
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.73
_cell_measurement_theta_min      2.36
_cell_volume                     2039.7(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13874
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.791
_diffrn_reflns_theta_min         1.484
_exptl_absorpt_coefficient_mu    6.768
_exptl_absorpt_correction_T_max  0.261
_exptl_absorpt_correction_T_min  0.132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_description       block
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.230
_refine_diff_density_max         2.749
_refine_diff_density_min         -2.701
_refine_diff_density_rms         0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         8558
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1307P)^2^+2.3445P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1570
_refine_ls_wR_factor_ref         0.1902
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7184
_reflns_number_total             8558
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02212g2.cif
_cod_data_source_block           3Br
_cod_depositor_comments
'Adding full bibliography for 7046846--7046852.cif.'
_cod_database_code               7046846
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.168
_shelx_estimated_absorpt_t_max   0.305
_shelx_res_checksum              44980