Synthesis, characterization, catalytic and biological application of half-sandwich ruthenium complexes bearing hemilabile (κ2-C,S)-thioether-functionalised NHC ligands.
Chen, Weiguang; Egly, Julien; Poblador-Bahamonde, Amalia I; Maisse-Francois, Aline; Bellemin-Laponnaz, Stéphane; Achard, Thierry; Dalton transactions (Cambridge, England : 2003) 49 (2020) 3243–3252; doi:10.1039/c9dt04825a

data_7703558
_publ_section_title
;
 Synthesis, characterization, catalytic and biological application of
 half-sandwich ruthenium complexes bearing hemilabile
 (\k2-C,S)-thioether-functionalised NHC ligands.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3243
_journal_page_last               3252
_journal_paper_doi               10.1039/c9dt04825a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C28 H31 Cl N3 O2 Ru S, F6 P'
_chemical_formula_sum            'C28 H31 Cl F6 N3 O2 P Ru S'
_chemical_formula_weight         755.11
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-10-01 deposited with the CCDC.	2020-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                81.652(2)
_cell_angle_beta                 84.987(2)
_cell_angle_gamma                73.995(2)
_cell_formula_units_Z            2
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_cell_length_c                   15.5712(13)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.96
_cell_measurement_theta_min      2.61
_cell_volume                     1494.4(2)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_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  0.0183
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.977
_diffrn_reflns_theta_min         1.323
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.7149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?'sadabs'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       prism
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         9480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0247
_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^)+(0.0280P)^2^+1.1371P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0625
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8677
_reflns_number_total             9480
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04825a2.cif
_cod_data_source_block           sblta151118
_cod_depositor_comments
'Adding full bibliography for 7703556--7703558.cif.'
_cod_database_code               7703558
_shelx_estimated_absorpt_t_min   0.765
_shelx_estimated_absorpt_t_max   0.824
_shelxl_version_number           2013-4
_shelx_res_checksum              82984