Isolated Fe(III)-O Sites Catalyze the Hydrogenation of Acetylene in Ethylene Flows under Front-End Industrial Conditions.
Tejeda-Serrano, María; Mon, Marta; Ross, Bethany; Gonell, Francisco; Ferrando-Soria, Jesús; Corma, Avelino; Leyva-Pérez, Antonio; Armentano, Donatella; Pardo, Emilio; Journal of the American Chemical Society 140 (2018) 8827–8832; doi:10.1021/jacs.8b04669

data_4132525
_publ_section_title
;
 Isolated Fe(III)-O Sites Catalyze the Hydrogenation of Acetylene in
 Ethylene Flows under Front-End Industrial Conditions.
;
_journal_issue                   28
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8827
_journal_page_last               8832
_journal_paper_doi               10.1021/jacs.8b04669
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C78 H222 Cu6 Fe2 N12 Ni4 O118'
_chemical_formula_weight         3944.44
_space_group_crystal_system      tetragonal
_space_group_IT_number           123
_space_group_name_Hall           '-P 4 2'
_space_group_name_H-M_alt        'P 4/m m m'
_atom_sites_solution_hydrogens   geom
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   15.4890(15)
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    90(2)
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_cell_measurement_theta_min      2.23
_cell_volume                     20502(3)
_computing_cell_refinement       'Bruker APEX'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      90(2)
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1211
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_Laue_measured_fraction_full 0.767
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       39
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_diffrn_reflns_limit_k_min       -39
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_diffrn_reflns_number            109872
_diffrn_reflns_point_group_measured_fraction_full 0.767
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_diffrn_reflns_theta_min         0.791
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.199
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.16
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_platon_squeeze_details
;
;
_refine_diff_density_max         1.210
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_refine_ls_restrained_S_all      1.361
_refine_ls_R_factor_all          0.1904
_refine_ls_R_factor_gt           0.1472
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2500P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.4417
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           MM64Fe_SQ
_cod_original_cell_volume        20501(4)
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_shelx_res_checksum              58177
_shelx_hkl_checksum              75774