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_4515502
_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            'C29 H35 Cl Fe N2'
_chemical_formula_weight         502.89
_space_group_crystal_system      orthorhombic
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_space_group_name_H-M_alt        'P b c a'
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_b                   10.4399(7)
_cell_length_c                   31.246(2)
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.461
_cell_measurement_theta_min      2.397
_cell_volume                     5398.2(6)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_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_av_R_equivalents  0.1183
_diffrn_reflns_av_unetI/netI     0.1325
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
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_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -27
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.461
_diffrn_reflns_theta_min         2.397
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  0.6028
_exptl_absorpt_correction_T_min  0.3792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_description       plate
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         6151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1471
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0404P)^2^+5.3908P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1478
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3325
_reflns_number_total             6151
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs8b03552_si_006.cif
_cod_data_source_block           5
_cod_database_code               4515502
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              85469
_shelx_hkl_checksum              80266