Rhodium-catalysed selective C–C bond activation and borylation of cyclopropanes
Wang, Yandong; Bai, Jingyi; Yang, Youqing; Zhao, Wenxuan; Liang, Yong; Wang, Di; Zhao, Yue; Shi, Zhuangzhi; Chemical Science 12 (2021) 3599–3607; doi:10.1039/D0SC06186G

data_1560097
_publ_section_title
;
 Rhodium-catalysed selective C--C bond activation and borylation of
 cyclopropanes
;
_journal_issue                   10
_journal_name_full               'Chemical Science'
_journal_page_first              3599
_journal_page_last               3607
_journal_paper_doi               10.1039/D0SC06186G
_journal_volume                  12
_journal_year                    2021
_chemical_formula_sum            'C21 H30 B F2 N O5'
_chemical_formula_weight         425.27
_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-2018/3
_audit_update_record
;
2020-09-16 deposited with the CCDC.	2021-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.364(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1856(8)
_cell_length_b                   17.0247(8)
_cell_length_c                   9.5406(5)
_cell_measurement_reflns_used    3893
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      50.77
_cell_measurement_theta_min      3.53
_cell_volume                     2297.4(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17884
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.137
_diffrn_reflns_theta_min         2.718
_exptl_absorpt_coefficient_mu    0.515
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.0040(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         4231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0672
_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^)+(0.1283P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1819
_refine_ls_wR_factor_ref         0.2237
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2347
_reflns_number_total             4231
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc06186g2.cif
_cod_data_source_block           1_a
_cod_depositor_comments
'Adding full bibliography for 1560097--1560099.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1560097
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.941
_shelx_estimated_absorpt_t_max   0.960
_shelx_res_checksum              65394