Active Iron(II) Catalysts toward gem-Specific Dimerization of Terminal Alkynes
Liang, Qiuming; Sheng, Kai; Salmon, Andrew; Zhou, Vivian Yue; Song, Datong; ACS Catalysis 9 (2018) 810–; doi:10.1021/acscatal.8b03552

data_4515506
_publ_section_title
;
 Active Iron(II) Catalysts toward gem-Specific Dimerization of Terminal
 Alkynes
;
_journal_issue                   2
_journal_name_full               'ACS Catalysis'
_journal_page_first              810
_journal_paper_doi               10.1021/acscatal.8b03552
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C24 H20 Fe2'
_chemical_formula_weight         420.10
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_space_group_name_H-M_alt        'P 1 21/n 1'
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_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_b                   10.478(2)
_cell_length_c                   14.979(3)
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_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      2.392
_cell_volume                     1796.4(6)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_min         2.392
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_exptl_absorpt_correction_T_max  0.745552
_exptl_absorpt_correction_T_min  0.643838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       plate
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.5
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_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.126
_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_parameters     236
_refine_ls_number_reflns         4171
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_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1311
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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^)+(0.0441P)^2^+0.2383P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1148
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2529
_reflns_number_total             4171
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs8b03552_si_011.cif
_cod_data_source_block           wl271
_cod_original_cell_volume        1796.4(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4515506
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              17822
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