Cationic abnormal N-heterocyclic carbene ruthenium complexes as suitable precursors for the synthesis of heterobimetallic compounds.
Pardatscher, Lorenz; Bitzer, Mario J.; Jandl, Christian; Kück, Jens W; Reich, Robert M.; Kühn, Fritz E; Baratta, Walter; Dalton transactions (Cambridge, England : 2003) 48 (2018) 79–89; doi:10.1039/c8dt03713b

data_7048046
_publ_section_title
;
 Cationic abnormal N-heterocyclic carbene ruthenium complexes as suitable
 precursors for the synthesis of heterobimetallic compounds.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              79
_journal_page_last               89
_journal_paper_doi               10.1039/c8dt03713b
_journal_volume                  48
_journal_year                    2018
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C60 H64 Cl Ir N4 O2 P2 Ru, 2(C H2 Cl2)'
_chemical_formula_sum            'C62 H68 Cl5 Ir N4 O2 P2 Ru'
_chemical_formula_weight         1433.69
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2018-09-13 deposited with the CCDC.
2018-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                78.593(2)
_cell_angle_beta                 81.810(2)
_cell_angle_gamma                70.502(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8823(5)
_cell_length_b                   14.2847(7)
_cell_length_c                   20.7956(10)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    123
_cell_measurement_theta_max      25.8884
_cell_measurement_theta_min      2.4950
_cell_volume                     2976.9(2)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX II Control Software (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'MONTEL optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            100492
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    2.812
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2014/5'
_exptl_crystal_colour            'intense orange'
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.035
_refine_diff_density_max         1.442
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         10875
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0358P)^2^+6.9183P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0711
_reflns_number_gt                10110
_reflns_number_total             10875
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c8dt03713b2.cif
_cod_data_source_block           compound_1e
_cod_depositor_comments
'Adding full bibliography for 7048046--7048049.cif.'
_cod_database_code               7048046
_shelx_res_checksum              35905