{μ-2,2′-(Ethane-1,2-diyl)bis[4,6-bis(trimethylsilyl)-1,3-dihydrocyclopenta[c]pyrrol-5-one]}bis[tricarbonyliron(0)]
Huerta-Zerón, Hilario D.; Spannenberg, Anke; Beller, Matthias; Junge, Henrik; IUCrData 8 (2023) x230346–; doi:10.1107/S2414314623003462

data_1568934
_publ_section_title
;
 {\m-2,2&#x2032;-(Ethane-1,2-diyl)bis[4,6-bis(trimethylsilyl)-1,3-dihydrocyclopenta[c]pyrrol-5-one]}bis[tricarbonyliron(0)]
;
_journal_coeditor_code           BH4073
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x230346
_journal_paper_doi               10.1107/S2414314623003462
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          '[Fe2 (C28 H48 N2 O2 Si4) (C O)6]'
_chemical_formula_moiety         'C34 H48 Fe2 N2 O8 Si4'
_chemical_formula_sum            'C34 H48 Fe2 N2 O8 Si4'
_chemical_formula_weight         836.80
_chemical_name_systematic
{\m-2,2'-(Ethane-1,2-diyl)bis[4,6-bis(trimethylsilyl)-1,3-dihydrocyclopenta[<i>c</i>]pyrrol-5-one]}bis[tricarbonyliron(0)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 112.0104(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.8815(13)
_cell_length_b                   12.5896(10)
_cell_length_c                   20.3917(16)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.46
_cell_volume                     4256.0(6)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            57670
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.779
_diffrn_reflns_theta_min         1.295
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       plate
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     463
_refine_ls_number_reflns         11074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0438P)^2^+1.0780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                7588
_reflns_number_total             11074
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bh4073.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1568934
_shelx_hkl_checksum              44242
_shelx_res_checksum              62668