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_1549486
_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         'C33 H30 Co N3 O6, C7 O2 H5'
_chemical_formula_sum            'C33 H30 Co N3 O6'
_chemical_formula_weight         623.53
_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                73.027(5)
_cell_angle_beta                 70.324(4)
_cell_angle_gamma                69.364(5)
_cell_formula_units_Z            2
_cell_length_a                   11.416(3)
_cell_length_b                   13.616(4)
_cell_length_c                   13.991(3)
_cell_measurement_reflns_used    2046
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.30
_cell_measurement_theta_min      2.48
_cell_volume                     1879.0(8)
_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 0.985
_diffrn_measured_fraction_theta_max 0.885
_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  0.0378
_diffrn_reflns_av_unetI/netI     0.0884
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13012
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.274
_diffrn_reflns_theta_min         1.576
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.252721
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'sadabs v2.10 bruker 2001'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
A considerable amount of electron density attibutable to a heavylly and partially 
 disordered Benzoate counterion molecule per assymetric unit was removed with
 the SQUEEZE option of PLATON
 (Spek, A. L. (2009) Acta Cryst. D65, 148-155. PLATON,
 A Multipurpose Crystallographic Tool, Utrecht University,
 Utrecht, THe Netherlands.)
 Those Benzoate molecules are, however, included in the reported chemical formula
 and derived values (e.g. formula weight, F(000), etc).

;
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         8251
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0695
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2061
_refine_ls_wR_factor_ref         0.2231
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5137
_reflns_number_total             8251
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc00851e2.cif
_cod_data_source_block           5a_obz0g_a_sq
_cod_depositor_comments
'Adding full bibliography for 1549484--1549487.cif.'
_cod_database_code               1549486
_shelx_shelxl_version_number     2014/7
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              45845
_shelx_fab_checksum              40046