Design, synthesis and reactivity of <i>N</i>-adamantyl cyclometalated cyclic(alkyl)(amino)carbene ruthenium complexes in <i>Z</i>-selective olefin metathesis.
Casalta, Clément; Morvan, Fanny; Colombel-Rouen, Sophie; Roisnel, Thierry; Jazzar, Rodolphe; Doppiu, Angelino; Mauduit, Marc; Chemical communications (Cambridge, England) 62 (2026) 4099–4102; doi:10.1039/d5cc06689a

data_7135380
_publ_section_title
;
 Design, synthesis and reactivity of <i>N</i>-adamantyl cyclometalated
 cyclic(alkyl)(amino)carbene ruthenium complexes in <i>Z</i>-selective
 olefin metathesis.
;
_journal_issue                   13
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4099
_journal_page_last               4102
_journal_paper_doi               10.1039/d5cc06689a
_journal_volume                  62
_journal_year                    2026
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C35 H45 Cl2 N O Ru [+ C H Cl3]'
_chemical_formula_sum            'C36 H46 Cl5 N O Ru'
_chemical_formula_weight         787.10
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_update_record
;
2025-06-13 deposited with the CCDC.	2026-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.2496(8)
_cell_length_b                   20.1871(18)
_cell_length_c                   29.943(3)
_cell_measurement_reflns_used    9768
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4763
_cell_measurement_theta_min      2.4336
_cell_measurement_wavelength     0.710730
_cell_volume                     6800.0(10)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2024)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      0.0419188
_diffrn_orient_matrix_UB_12      -0.0016488
_diffrn_orient_matrix_UB_13      -0.0294295
_diffrn_orient_matrix_UB_21      -0.0042092
_diffrn_orient_matrix_UB_22      -0.0494773
_diffrn_orient_matrix_UB_23      0.0004137
_diffrn_orient_matrix_UB_31      -0.0782746
_diffrn_orient_matrix_UB_32      0.0017776
_diffrn_orient_matrix_UB_33      -0.0157828
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            61391
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.018
_diffrn_source_current           1.00
_diffrn_source_power             1500.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    0.885
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       plate
_exptl_crystal_F_000             3248
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.497
_refine_diff_density_min         -1.160
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.257
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         7793
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.257
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+19.1256P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                7244
_reflns_number_total             7793
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5cc06689a2.cif
_cod_data_source_block           CCL28
_cod_original_cell_volume        6799.9(10)
_cod_database_code               7135380
_shelx_res_checksum              40137
_shelx_hkl_checksum              25553
_shelx_fab_checksum              16031