Catalyst-free insertion of carbon monoxide into terminal Mg-C(sp3) bonds
Kubisz, Malte; Hadlington, Terrance John; Fernandez, Israel; Chemical Communications  (2026) –; doi:10.1039/D6CC00736H

data_7135603
_publ_section_title
;
 Catalyst-free insertion of carbon monoxide into terminal
 Mg-C(sp<sup>3</sup>) bonds.
;
_journal_issue                   29
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7519
_journal_page_last               7523
_journal_paper_doi               10.1039/d6cc00736h
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety
'0.975(C37 H68 Mg N O P Si),0.025(C35 H63 Br Mg N O P Si)'
_chemical_formula_sum            'C36.955 H67.886 Br0.023 Mg N O P Si'
_chemical_formula_weight         627.43
_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
;
2026-02-03 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.54(3)
_cell_angle_gamma                90
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_cell_length_c                   19.921(4)
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_cell_measurement_theta_max      32.50
_cell_measurement_theta_min      1.92
_cell_volume                     7746(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            101284
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
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_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.089
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'STOE X-AREA 1.76'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_description       block
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_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         15223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0582P)^2^+4.8726P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1175
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12934
_reflns_number_total             15223
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6cc00736h2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7135594--7135603.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C36.955 H67.886 N1 Mg1 Si1 P1 O1 Br0.023'
_cod_database_code               7135603
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              99751
_shelx_hkl_checksum              11731