Controlling alkyne dimerization and trimerization with ruthenium(ii) arene isocyanide catalysts
Lapa, Hugo M.; del Rosso, Mattia; Zacchini, Stefano; Giarola, Greta; Alegria, Elisabete C. B. A.; Trzeciak, Anna M.; Marchetti, Fabio; Martins, Luísa M. D. R. S.; Biancalana, Lorenzo; Catalysis Science & Technology 16 (2026) 1622–1653; doi:10.1039/D5CY01493J

data_1576417
_publ_section_title
;
 Controlling alkyne dimerization and trimerization with ruthenium(ii)
 arene isocyanide catalysts
;
_journal_issue                   5
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              1622
_journal_page_last               1653
_journal_paper_doi               10.1039/D5CY01493J
_journal_volume                  16
_journal_year                    2026
_chemical_formula_sum            'C12 H17 Cl2 N Ru'
_chemical_formula_weight         347.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2025-11-21 deposited with the CCDC.	2026-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.973(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.745(2)
_cell_length_b                   10.958(3)
_cell_length_c                   12.730(3)
_cell_measurement_reflns_used    4471
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.3945
_cell_measurement_theta_min      2.4655
_cell_volume                     1342.7(6)
_computing_cell_refinement       'APEX3 (Bruker AXS, 2015)'
_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_molecular_graphics    'ORTEPIII (Johnson, 1996)'
_computing_publication_material  'XCIF 2014/2 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'PHOTONII area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11631
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.090
_diffrn_reflns_theta_max         25.090
_diffrn_reflns_theta_min         2.116
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.538
_exptl_absorpt_correction_T_max  0.5624
_exptl_absorpt_correction_T_min  0.3829
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1264 (selected reflections only, before parameter refinement)
 R(int) =  0.0715 (selected reflections only, after parameter refinement)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_description       plate
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.058
_refine_diff_density_max         2.127
_refine_diff_density_min         -1.416
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2353
_refine_ls_number_restraints     202
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0730P)^2^+12.2309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1681
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1964
_reflns_number_total             2353
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cy01493j2.cif
_cod_data_source_block           1a
_cod_depositor_comments
'Adding full bibliography for 1576417--1576424.cif.'
_cod_original_cell_volume        1342.7(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1576417
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.837
_shelx_estimated_absorpt_t_max   0.916
_shelx_res_checksum              31637