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_7135379
_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 H44 N2 O4 Ru, C4 H8 O'
_chemical_formula_sum            'C39 H52 N2 O5 Ru'
_chemical_formula_weight         729.89
_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     dual
_audit_update_record
;
2025-06-13 deposited with the CCDC.	2026-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                83.54(2)
_cell_angle_beta                 87.11(2)
_cell_angle_gamma                86.504(17)
_cell_formula_units_Z            2
_cell_length_a                   11.144(7)
_cell_length_b                   12.154(8)
_cell_length_c                   12.562(8)
_cell_measurement_reflns_used    1588
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.7707
_cell_measurement_theta_min      2.2197
_cell_measurement_wavelength     0.710730
_cell_volume                     1685.9(19)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      0.0750485
_diffrn_orient_matrix_UB_12      -0.0498489
_diffrn_orient_matrix_UB_13      0.0066442
_diffrn_orient_matrix_UB_21      0.0479135
_diffrn_orient_matrix_UB_22      0.0604250
_diffrn_orient_matrix_UB_23      -0.0387464
_diffrn_orient_matrix_UB_31      0.0148946
_diffrn_orient_matrix_UB_32      0.0276886
_diffrn_orient_matrix_UB_33      0.0699954
_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_unetI/netI     0.0630
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9261
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.422
_diffrn_source_current           1.00
_diffrn_source_power             50.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       plate
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.682
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         9261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0536
_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^)+(0.0333P)^2^+3.3714P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1118
_reflns_number_gt                8274
_reflns_number_total             9261
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5cc06689a2.cif
_cod_data_source_block           CCL100
_cod_original_cell_volume        1685.9(18)
_cod_database_code               7135379
_shelx_res_checksum              32597
_shelx_hkl_checksum              56236