Elucidation of the Reaction Mechanism of C<sub>2</sub> + N<sub>1</sub> Aziridination from Tetracarbene Iron Catalysts.
Isbill, Sara B.; Chandrachud, Preeti P.; Kern, Jesse L.; Jenkins, David M.; Roy, Sharani; ACS catalysis 9 (2019) 6223–6233; doi:10.1021/acscatal.9b01306

data_4514792
_publ_section_title
;
 Elucidation of the Reaction Mechanism of C<sub>2</sub> + N<sub>1</sub>
 Aziridination from Tetracarbene Iron Catalysts.
;
_journal_issue                   7
_journal_name_full               'ACS catalysis'
_journal_page_first              6223
_journal_page_last               6233
_journal_paper_doi               10.1021/acscatal.9b01306
_journal_volume                  9
_journal_year                    2019
_chemical_formula_sum            'C40 H48 B2 Fe N12'
_chemical_formula_weight         774.37
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.0240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.1074(19)
_cell_length_b                   16.9145(16)
_cell_length_c                   25.426(2)
_cell_measurement_reflns_used    8966
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.61
_cell_measurement_theta_min      2.41
_cell_volume                     8223.2(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II Smart CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            34256
_diffrn_reflns_theta_full        24.72
_diffrn_reflns_theta_max         24.72
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.411
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.014
_platon_squeeze_details
;
;
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.539
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         6990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.539
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.8900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2005
_refine_ls_wR_factor_ref         0.2069
_reflns_number_gt                5720
_reflns_number_total             6990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs9b01306_si_002.cif
_cod_data_source_block           try1-sr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        8223.1(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4514792