A versatile rhodium(iii) catalyst for direct acyloxylation of aryl and alkenyl C‒H bonds with carboxylic acids
Chen, Changjun; Pan, Yixiao; Zhao, Haoqiang; Xu, Xin; Xu, Jianbin; Zhang, Zongyao; Xi, Siqi; Xu, Lijin; Li, Huanrong; Organic Chemistry Frontiers 5 (2018) 415–; doi:10.1039/C7QO00844A

data_1553913
_publ_section_title
;
 A versatile rhodium(iii) catalyst for direct acyloxylation of aryl and
 alkenyl C--H bonds with carboxylic acids
;
_journal_issue                   3
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              415
_journal_paper_doi               10.1039/C7QO00844A
_journal_volume                  5
_journal_year                    2018
_chemical_formula_moiety         'C24 H28 N O2 Rh'
_chemical_formula_sum            'C24 H28 N O2 Rh'
_chemical_formula_weight         465.38
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-07-21 deposited with the CCDC.
2017-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                93.19(3)
_cell_angle_beta                 106.92(3)
_cell_angle_gamma                90.49(3)
_cell_formula_units_Z            2
_cell_length_a                   8.5810(17)
_cell_length_b                   10.888(2)
_cell_length_c                   11.352(2)
_cell_measurement_reflns_used    13785
_cell_measurement_temperature    194(2)
_cell_measurement_theta_max      29.9
_cell_measurement_theta_min      0.41
_cell_volume                     1012.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      194(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  marccd
_diffrn_radiation_wavelength     0.72010
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3146
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  0.9187
_exptl_absorpt_correction_T_min  0.8815
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.193
_refine_diff_density_min         -1.693
_refine_diff_density_rms         0.395
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         3146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1548P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.1888
_reflns_number_gt                2833
_reflns_number_total             3146
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7qo00844a2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1012.8(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1553913