Disparate reactivity of a chiral iron(II) tetracarbene complex with organic azides.
Russell, Jerred J.; DeJesus, Joseph F.; Smith, Brett A.; Nalaoh, Phattananawee; Vogiatzis, Konstantinos D.; Jenkins, David M.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 10819–10823; doi:10.1039/d4dt01422g

data_7716353
_publ_section_title
;
 Disparate reactivity of a chiral iron(II) tetracarbene complex with
 organic azides.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10819
_journal_page_last               10823
_journal_paper_doi               10.1039/d4dt01422g
_journal_volume                  53
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_sum            'C37 H51 B2 Fe N9'
_chemical_formula_weight         699.33
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-02-09 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.52(3)
_cell_angle_beta                 107.622(16)
_cell_angle_gamma                112.52(3)
_cell_formula_units_Z            2
_cell_length_a                   11.899(4)
_cell_length_b                   13.036(9)
_cell_length_c                   13.350(4)
_cell_measurement_reflns_used    9001
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.3705
_cell_measurement_theta_min      2.1825
_cell_volume                     1804.6(16)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            69133
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.551
_diffrn_reflns_theta_min         2.179
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    0.458
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       plate
_exptl_crystal_F_000             744
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details
;
 Flack x determined using 7949 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     897
_refine_ls_number_reflns         23982
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0509P)^2^+0.5960P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1184
_reflns_Friedel_coverage         0.992
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                20144
_reflns_number_total             23982
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01422g3.cif
_cod_data_source_block           JD_7_93_dark_brown_try2_0m_b
_cod_depositor_comments
'Adding full bibliography for 7716352--7716355.cif.'
_cod_original_cell_volume        1804.7(15)
_cod_database_code               7716353
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              8229
_shelx_hkl_checksum              63894