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_1549487
_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         'C28 H29 Co N3 O5, c9 H8 O3, C9 H7 O3'
_chemical_formula_sum            'C46 H44 Co N3 O11'
_chemical_formula_weight         873.77
_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   mixed
_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                98.862(12)
_cell_angle_beta                 101.804(13)
_cell_angle_gamma                112.978(12)
_cell_formula_units_Z            2
_cell_length_a                   11.930(9)
_cell_length_b                   14.213(11)
_cell_length_c                   17.277(13)
_cell_measurement_reflns_used    3017
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.71
_cell_measurement_theta_min      2.20
_cell_volume                     2550(3)
_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 0.994
_diffrn_measured_fraction_theta_max 0.989
_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  0.1300
_diffrn_reflns_av_unetI/netI     0.1796
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36681
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.196
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.371946
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'sadabs v2.10 bruker 2001'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
Spurious electron density peaks non attribuitable to any
 solvent molecule were removed using the SQUEEZE option in PLATON.
 (Spek, A. L. (2009).Acta Cryst. D65, 148-155.
 PLATON, A Multipurpose Crystallographic Tool,
 Utrecht University, Utrecht, The Netherlands.)

;
_refine_diff_density_max         2.169
_refine_diff_density_min         -1.354
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         11005
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.2032
_refine_ls_R_factor_gt           0.1128
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3113
_refine_ls_wR_factor_ref         0.3833
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5041
_reflns_number_total             11005
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc00851e2.cif
_cod_data_source_block           5a_come_a_sq
_cod_depositor_comments
'Adding full bibliography for 1549484--1549487.cif.'
_cod_database_code               1549487
_shelx_shelxl_version_number     2014/7
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              6934
_shelx_fab_checksum              3057