Rhodium(I) complexes with proton-responsive anionic tethered N-heterocyclic carbene ligands: synthesis and application in alkyne dimerization.
Karataş, Mert Olgun; Hinojosa, Diego R.; Passarelli, Vincenzo; Oro, Luis A.; Pérez-Torrente, Jesús J; Castarlenas, Ricardo; Dalton transactions (Cambridge, England : 2003) 54 (2025) 15306–15319; doi:10.1039/d5dt01516b

data_7719479
_publ_section_title
;
 Rhodium(I) complexes with proton-responsive anionic tethered
 N-heterocyclic carbene ligands: synthesis and application in alkyne
 dimerization.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15306
_journal_page_last               15319
_journal_paper_doi               10.1039/d5dt01516b
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C35 H47 N3 O Rh, 0.5 (C6 H14)'
_chemical_formula_sum            'C35 H47 N3 O Rh'
_chemical_formula_weight         628.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-06-13 deposited with the CCDC.	2025-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.0060(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.795(4)
_cell_length_b                   11.1748(12)
_cell_length_c                   18.4247(19)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.115
_cell_measurement_theta_min      2.498
_cell_volume                     6085.4(12)
_computing_cell_refinement       'SAINT+ in APEX2 (Bruker AXS,2008)'
_computing_data_collection       'SMART in APEX2 (Bruker AXS,2008)'
_computing_data_reduction        'SAINT+ in APEX2 (Bruker AXS,2008)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX DUO system'
_diffrn_measurement_method       '\w and \f rotations with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            52609
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         1.378
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  0.9010
_exptl_absorpt_correction_T_min  0.7685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 Multi-scan correction included in APEX3 package (Bruker AXS, 2017)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       prism
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         6223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+10.8718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0753
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4866
_reflns_number_total             6223
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01516b2.cif
_cod_data_source_block           cmpd_5_VPX253D_2__MKZ32
_cod_depositor_comments
'Adding full bibliography for 7719477--7719479.cif.'
_cod_original_cell_volume        6085.3(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7719479
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              86049
_shelx_hkl_checksum              21241
_shelx_fab_checksum              50328