Iron(ii)-induced cycloisomerization of alkynes via"non-vinylidene" pathways for iron(ii)-indolizine and -indolizinone complexes.
Chan, Siu-Chung; Yeung, Chi-Fung; Shek, Hau-Lam; Ng, Sze-Wing; Tse, Sheung-Ying; Tse, Man-Kit; Yiu, Shek-Man; Wong, Chun-Yuen; Chemical communications (Cambridge, England) 56 (2020) 12644–12647; doi:10.1039/d0cc05081d

data_7127323
_publ_section_title
;
 Iron(ii)-induced cycloisomerization of alkynes
 via&quot;non-vinylidene&quot; pathways for iron(ii)-indolizine and
 -indolizinone complexes.
;
_journal_issue                   83
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12644
_journal_page_last               12647
_journal_paper_doi               10.1039/d0cc05081d
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C40 H42 F6 Fe N3 O8.5 S5'
_chemical_formula_weight         1030.91
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-07-21 deposited with the CCDC.	2020-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                88.000(2)
_cell_angle_beta                 71.475(2)
_cell_angle_gamma                89.017(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2770(5)
_cell_length_b                   14.2819(8)
_cell_length_c                   15.9309(9)
_cell_measurement_reflns_used    9488
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.88
_cell_measurement_theta_min      2.51
_cell_volume                     2215.7(2)
_computing_cell_refinement       'Bruker Saint'
_computing_data_collection       'Bruker Apex3'
_computing_data_reduction        'Bruker Saint'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1434
_diffrn_reflns_av_unetI/netI     0.0890
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            68716
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.419
_diffrn_reflns_theta_min         2.505
_diffrn_source                   'micro focus'
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       plate
_exptl_crystal_F_000             1062
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         9071
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0756
_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^)+(0.1110P)^2^+4.1784P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1951
_refine_ls_wR_factor_ref         0.2304
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6005
_reflns_number_total             9071
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc05081d2.cif
_cod_data_source_block           complex_6
_cod_depositor_comments
'Adding full bibliography for 7127322--7127325.cif.'
_cod_original_formula_sum        'C40 H42 F6 Fe N3 O8.50 S5'
_cod_database_code               7127323
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              4709
_shelx_hkl_checksum              91264