Coordination assembly enables highly selective catalytic hydroaminomethylation of olefins
Qian, Chun; Zheng, Qingshu; Chen, Jie; Tu, Bo; Tu, Tao; Green Chemistry 25 (2023) 1368–1379; doi:10.1039/D2GC04195B

data_7245934
_publ_section_title
;
 Coordination assembly enables highly selective catalytic
 hydroaminomethylation of olefins
;
_journal_issue                   4
_journal_name_full               'Green Chemistry'
_journal_page_first              1368
_journal_page_last               1379
_journal_paper_doi               10.1039/D2GC04195B
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C13.5 H17 B0.5 Cl F2 N2 Rh0.5'
_chemical_formula_weight         337.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-05-04 deposited with the CCDC.	2022-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.871(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.6170(10)
_cell_length_b                   17.2920(12)
_cell_length_c                   13.8897(10)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    181(2)
_cell_measurement_theta_max      60.66
_cell_measurement_theta_min      3.82
_cell_volume                     2917.4(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      181(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34511
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         59.478
_diffrn_reflns_theta_min         5.346
_exptl_absorpt_coefficient_mu    4.603
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.957
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         6455
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0409P)^2^+3.3470P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0941
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5730
_reflns_number_total             6455
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2gc04195b2.cif
_cod_data_source_block           ga_211016b_a
_cod_depositor_comments
'Adding full bibliography for 7245933--7245935.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C13.50 H17 B0.50 Cl F2 N2 Rh0.50'
_cod_database_code               7245934
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.526
_shelx_estimated_absorpt_t_max   0.682
_shelx_res_checksum              3496