Iron(II) Bis(acetylide) Complexes as Key Intermediates in the Catalytic Hydrofunctionalization of Terminal Alkynes
Gorgas, Nikolaus; Stöger, Berthold; Veiros, Luis F.; Kirchner, Karl; ACS Catalysis 8 (2018) 7973–; doi:10.1021/acscatal.8b01942

data_4515724
_publ_section_title
;
 Iron(II) Bis(acetylide) Complexes as Key Intermediates in the Catalytic
 Hydrofunctionalization of Terminal Alkynes
;
_journal_issue                   9
_journal_name_full               'ACS Catalysis'
_journal_page_first              7973
_journal_paper_doi               10.1021/acscatal.8b01942
_journal_volume                  8
_journal_year                    2018
_chemical_formula_sum            'C39 H58 B Fe N5 O2 P2'
_chemical_formula_weight         757.50
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_space_group_name_Hall           '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 114.080(3)
_cell_angle_gamma                90
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_cell_length_b                   11.2867(13)
_cell_length_c                   20.592(2)
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_cell_measurement_temperature    150
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
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_diffrn_reflns_limit_l_max       30
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.635
_diffrn_reflns_theta_min         2.001
_exptl_absorpt_coefficient_mu    0.499
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
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_exptl_crystal_description       block
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_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
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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^)+(0.0428P)^2^+2.3922P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1034
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_reflns_number_gt                11525
_reflns_number_total             14556
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs8b01942_si_002.cif
_cod_data_source_block           6
_cod_original_cell_volume        3981.6(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4515724
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.771
_shelx_estimated_absorpt_t_max   0.916
_shelx_res_checksum              36796
_shelx_hkl_checksum              17381