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_7048049
_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         'C54 H54 N2 O2 P3 Ru, 2.516(C4 H8 O), Br'
_chemical_formula_sum            'C64.05 H74.12 Br N2 O4.51 P3 Ru'
_chemical_formula_weight         1218.29
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                90
_cell_angle_beta                 102.446(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7840(15)
_cell_length_b                   20.151(3)
_cell_length_c                   26.982(4)
_cell_measurement_reflns_used    9775
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.0074
_cell_measurement_theta_min      2.5298
_cell_volume                     6256.6(15)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            121874
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    1.013
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2531
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.149
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     710
_refine_ls_number_reflns         11452
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0383
_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^)+(0.0588P)^2^+12.5626P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1118
_reflns_number_gt                10203
_reflns_number_total             11452
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c8dt03713b2.cif
_cod_data_source_block           compound_2b
_cod_depositor_comments
'Adding full bibliography for 7048046--7048049.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7048049
_shelx_res_checksum              51390
_shelx_fab_checksum              12559