Iodine-promoted insertion of the oxygen atom from water in η4-vinylketene[Fe(CO)3] complexes
González-López, Vianney; Resendiz-Lara, Diego; Rosas-Sánchez, Alfredo; Ledesma-Olvera, Lydia G.; Daran, Jean-Claude; Barquera-Lozada, Jose Enrique; López-Cortés, Jose G.; Ortega-Alfaro, M. Carmen; Dalton Transactions  (2022) –; doi:10.1039/D2DT00674J

data_7709930
_publ_section_title
;
 Iodine-promoted insertion of the oxygen atom from water in
 \h4-vinylketene[Fe(CO)3] complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00674J
_journal_year                    2022
_chemical_formula_moiety         'C21 H18 Fe O3'
_chemical_formula_sum            'C21 H18 Fe O3'
_chemical_formula_weight         374.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2021-02-04 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.644(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0467(3)
_cell_length_b                   16.3769(5)
_cell_length_c                   11.6631(4)
_cell_measurement_reflns_used    5477
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.6310
_cell_measurement_theta_min      4.0580
_cell_volume                     1686.06(10)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection
'CrysAlisPro (Rigaku Oxford Diffraction, 2016)'
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996); ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL-2015
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXt (Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1978
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15920
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        26.400
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.065
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.911
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
CrysAlisPro (Rigaku Oxford Diffraction, 2015)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       box
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3374
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0266
_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^)+(0.0228P)^2^+0.9407P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0628
_reflns_number_gt                2925
_reflns_number_total             3374
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00674j2.cif
_cod_data_source_block           4f
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7709930
_shelx_estimated_absorpt_t_min   0.723
_shelx_estimated_absorpt_t_max   0.914
_shelxl_version_number           2014/6
_shelx_res_checksum              5921
_shelx_hkl_checksum              7103