Arylation of aldehydes catalyzed by fluorinated NHC–Rh(i) complexes
Turcio-García, Luis Ángel; Valdés, Hugo; Hernández-Ortega, Simón; Canseco-Gonzalez, Daniel; Morales-Morales, David; New Journal of Chemistry 46 (2022) 16789–16800; doi:10.1039/D2NJ02949A

data_7061745
_publ_section_title
;
 Arylation of aldehydes catalyzed by fluorinated NHC--Rh(i) complexes
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16789
_journal_page_last               16800
_journal_paper_doi               10.1039/D2NJ02949A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C21.5 H22 Cl F2 N2 O0.5 Rh'
_chemical_formula_weight         492.77
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-06-14 deposited with the CCDC.	2022-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                82.8863(12)
_cell_angle_beta                 82.5363(11)
_cell_angle_gamma                70.1362(11)
_cell_formula_units_Z            4
_cell_length_a                   11.4699(4)
_cell_length_b                   12.9170(5)
_cell_length_c                   14.2006(6)
_cell_measurement_reflns_used    9849
_cell_measurement_temperature    149(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.28
_cell_volume                     1954.79(13)
_computing_cell_refinement       'APEX3 v2016.1 (Bruker, 2014)'
_computing_data_collection       'APEX3 v2016.1 (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.37A  (Bruker, 2014)'
_computing_molecular_graphics
'Ortep-3 Ver 2.02 L.J. Farrugia (1997) J. Appl. Cryst. 30, 565'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2014 (Bruker, 2014)'
_diffrn_ambient_temperature      149(2)
_diffrn_detector_area_resol_mean 52.0833
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'Bruker D8 Venture \k-geometry diffractometer 208039-01'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23193
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.379
_diffrn_reflns_theta_min         2.277
_diffrn_source                   'micro-focus X-ray source'
_exptl_absorpt_coefficient_mu    1.041
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_description       Prism
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.401
_exptl_crystal_size_mid          0.341
_exptl_crystal_size_min          0.254
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         7139
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0269
_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^)+(0.0269P)^2^+2.4345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0643
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6482
_reflns_number_total             7139
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj02949a2.cif
_cod_data_source_block           compound-6
_cod_depositor_comments
;
Adding full bibliography for 7061740--7061746.cif.

2024-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C43 H44 Cl2 F4 N4 O Rh2'
_cod_original_formula_weight         985.54
_cod_original_formula_units_Z            2
_cod_database_code               7061745
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.680
_shelx_estimated_absorpt_t_max   0.778
_shelx_res_checksum              86175