Mechanistic insights into the S<sub>N</sub>2-type reactivity of aryl-Co(iii) masked-carbenes for C-C bond forming transformations.
Planas, O.; Roldán-Gómez, S; Martin-Diaconescu, V; Luis, J. M.; Company, A.; Ribas, X.; Chemical science 9 (2018) 5736–5746; doi:10.1039/c8sc00851e

data_1549485
_publ_section_title
;
 Mechanistic insights into the S<sub>N</sub>2-type reactivity of
 aryl-Co(iii) masked-carbenes for C-C bond forming transformations.
;
_journal_issue                   26
_journal_name_full               'Chemical science'
_journal_page_first              5736
_journal_page_last               5746
_journal_paper_doi               10.1039/c8sc00851e
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C26 H26 Co N4 O6, 2(C7 H4 N O4) [+ solvent]'
_chemical_formula_sum            'C40 H34 Co N6 O14'
_chemical_formula_weight         881.66
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-02-21 deposited with the CCDC.
2018-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                66.86(2)
_cell_angle_beta                 76.56(3)
_cell_angle_gamma                68.44(3)
_cell_formula_units_Z            2
_cell_length_a                   11.724(19)
_cell_length_b                   14.00(2)
_cell_length_c                   15.95(3)
_cell_measurement_reflns_used    489
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      14.29
_cell_measurement_theta_min      2.45
_cell_volume                     2227(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1749
_diffrn_reflns_av_unetI/netI     0.4577
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_point_group_measured_fraction_full 0.987
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_diffrn_reflns_theta_max         24.500
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_exptl_absorpt_process_details   'SADABS v2.10 BRUKER 2001'
_exptl_crystal_colour            orange
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_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.08
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_platon_squeeze_details
;
Electron density peaks attribuitable to disordered
 solvent molecules which could not be identified
 were removed using the SQUEEZE option in PLATON
;
_refine_diff_density_max         1.057
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_refine_ls_extinction_method     none
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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^)+(0.1646P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2708
_refine_ls_wR_factor_ref         0.3790
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2115
_reflns_number_total             7327
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc00851e2.cif
_cod_data_source_block           5a_no20g_a_sq
_cod_depositor_comments
'Adding full bibliography for 1549484--1549487.cif.'
_cod_original_cell_volume        2228(6)
_cod_original_formula_sum        'C40 H34 Co N6 O14 '
_cod_database_code               1549485
_shelx_shelxl_version_number     2014/7
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              85110
_shelx_fab_checksum              76432