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_7719478
_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         'C20 H24 N3 O, C H Cl3, Br'
_chemical_formula_sum            'C21 H25 Br Cl3 N3 O'
_chemical_formula_weight         521.70
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_space_group_name_Hall           '-P 2yn'
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_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2025-06-13 deposited with the CCDC.	2025-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_length_b                   14.1815(7)
_cell_length_c                   14.4172(9)
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_cell_measurement_temperature    100(2)
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\w and \p scans'
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_number            64512
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_min         2.030
_diffrn_source                   'Mo microsource'
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_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
 --------------------------------------------------------------------------

 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_description       prism
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.953
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5318
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0481
_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^)+(0.0497P)^2^+5.1084P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1240
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4627
_reflns_number_total             5318
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           cmpd_1_VPX281V_MERT
_cod_depositor_comments
'Adding full bibliography for 7719477--7719479.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7719478
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              76379
_shelx_hkl_checksum              61001