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_4515505
_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            'C25 H35 Cl Fe N2'
_chemical_formula_weight         454.85
_space_group_crystal_system      monoclinic
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_cell_angle_alpha                90
_cell_angle_beta                 104.133(6)
_cell_angle_gamma                90
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_cell_length_c                   11.0869(13)
_cell_measurement_reflns_used    26796
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.467
_cell_measurement_theta_min      1.743
_cell_volume                     3038.9(6)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'omega and phi scans'
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_diffrn_reflns_av_unetI/netI     0.1264
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
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_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
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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         27.467
_diffrn_reflns_theta_min         1.743
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'yellow orange'
_exptl_crystal_density_diffrn    0.994
_exptl_crystal_description       plate
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.1269
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_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0595P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1402
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3666
_reflns_number_total             6904
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs8b03552_si_004.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4515505
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_shelx_res_checksum              17353
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