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_1560098
_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            'C22 H34 Cl2 N2 O6 Rh2'
_chemical_formula_weight         699.23
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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.
;
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_cell_length_c                   13.3216(5)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.37
_cell_volume                     1367.63(10)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_number            12154
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_min         2.368
_exptl_absorpt_coefficient_mu    1.440
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             704
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_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.028
_refine_diff_density_min         -0.481
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_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         3123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0360
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+0.5681P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0804
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2756
_reflns_number_total             3123
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc06186g2.cif
_cod_data_source_block           20200728ZH_SZZ_WS64_0m_a
_cod_depositor_comments
'Adding full bibliography for 1560097--1560099.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1560098
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.846
_shelx_estimated_absorpt_t_max   0.894
_shelx_res_checksum              3053