Leveraging Metallotropism-Enabled Substrate Activation in Cobalt-Catalyzed Annulation Chemistry: Protic NHC Template Is the Key
Dutta, Champak; Rana, Samim Sohel; Choudhury, Joyanta; ACS Catalysis  (2019) 10674–; doi:10.1021/acscatal.9b04125

data_4515230
_publ_section_title
;
 Leveraging Metallotropism-Enabled Substrate Activation in
 Cobalt-Catalyzed Annulation Chemistry: Protic NHC Template Is the Key
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              10674
_journal_paper_doi               10.1021/acscatal.9b04125
_journal_year                    2019
_chemical_formula_sum            'C18 H22 Co F6 I N3 Sb'
_chemical_formula_weight         701.96
_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-2016/4
_cell_angle_alpha                94.205(2)
_cell_angle_beta                 97.688(3)
_cell_angle_gamma                101.396(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4596(6)
_cell_length_b                   11.7043(8)
_cell_length_c                   11.7936(7)
_cell_measurement_reflns_used    8803
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      27.73
_cell_measurement_theta_min      2.48
_cell_volume                     1128.42(13)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25018
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.925
_diffrn_reflns_theta_min         2.369
_exptl_absorpt_coefficient_mu    3.358
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6091
_exptl_absorpt_correction_type   'Multi Scans'
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    2.066
_exptl_crystal_density_meas      ?
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.343
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         5308
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      0.901
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0398
_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          0.1134
_refine_ls_wR_factor_ref         0.1311
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4041
_reflns_number_total             5308
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs9b04125_si_003.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               4515230
_shelx_shelxl_version_number     2016/4
_shelx_res_checksum              82449
_shelx_hkl_checksum              2406