Sulphur–sulphur, sulphur–selenium, selenium–selenium and selenium–carbon bond activation using Fe3(CO)12: an unexpected formation of an Fe2(CO)6 complex containing a μ2,κ3-C,O,Se-ligand
Trautwein, Ralf; Abul-Futouh, Hassan; Görls, Helmar; Imhof, Wolfgang; Almazahreh, Laith R.; Weigand, Wolfgang; New Journal of Chemistry 43 (2019) 12580–; doi:10.1039/C9NJ02642H

data_7058564
_publ_section_title
;
 Sulphur--sulphur, sulphur--selenium, selenium--selenium and
 selenium--carbon bond activation using Fe3(CO)12: an unexpected formation
 of an Fe2(CO)6 complex containing a \m2,\k3-C,O,Se-ligand
;
_journal_issue                   32
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12580
_journal_paper_doi               10.1039/C9NJ02642H
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C8 H14 O2 Se'
_chemical_formula_sum            'C8 H14 O2 Se'
_chemical_formula_weight         221.15
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-05-13 deposited with the CCDC.    2019-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.705(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0541(3)
_cell_length_b                   6.0040(1)
_cell_length_c                   9.8772(2)
_cell_measurement_reflns_used    5346
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.71
_cell_volume                     891.75(3)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5346
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    4.161
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.082
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0303
_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^)+(0.0250P)^2^+1.2943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0717
_reflns_number_gt                1884
_reflns_number_total             2033
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9nj02642h2.cif
_cod_data_source_block           FO5305
_cod_depositor_comments
'Adding full bibliography for 7058564--7058568.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7058564