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_7127324
_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            'C33 H29 F6 Fe N3 O7 S5'
_chemical_formula_weight         909.74
_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                86.090(2)
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_cell_length_a                   13.0248(8)
_cell_length_b                   13.4754(9)
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_cell_measurement_reflns_used    9964
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.37
_cell_volume                     3614.8(4)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_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  0.0772
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            53395
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.436
_diffrn_reflns_theta_min         2.249
_diffrn_source                   'micro focus'
_exptl_absorpt_coefficient_mu    0.790
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5389
_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            purple
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
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_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.786
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_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1139
_refine_ls_number_reflns         14806
_refine_ls_number_restraints     1038
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0937
_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^)+(0.1383P)^2^+15.6627P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2569
_refine_ls_wR_factor_ref         0.2745
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11317
_reflns_number_total             14806
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc05081d2.cif
_cod_data_source_block           complex_4
_cod_depositor_comments
'Adding full bibliography for 7127322--7127325.cif.'
_cod_database_code               7127324
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              40303
_shelx_hkl_checksum              79988