Cobalt (II)-Catalyzed Stereoselective Olefin Isomerization: Facile Access to Acyclic Trisubstituted Alkenes.
Zhang, Sheng; Bedi, Deepika; Cheng, L. U.; Unruh, Daniel K.; Li, Guigen; Findlater, Michael; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c02101

data_4134849
_publ_section_title
;
 Cobalt (II)-Catalyzed Stereoselective Olefin Isomerization: Facile Access
 to Acyclic Trisubstituted Alkenes.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c02101
_journal_year                    2020
_chemical_formula_sum            'C20 H22'
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_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_cell_length_b                   6.66930(10)
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_cell_measurement_temperature    100(2)
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_computing_cell_refinement       'CrysAlisPro 1.171.40.56a (Rigaku OD, 2019)'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
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_diffrn_detector                 'CCD plate'
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_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_measurement_method       '\w scans'
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'CrysAlisPro convention (1999,Acta A55,543-557)'
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_diffrn_orient_matrix_UB_21      -0.1158761
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_diffrn_orient_matrix_UB_31      0.0187193
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_diffrn_orient_matrix_UB_33      0.159488
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_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 1
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_diffrn_reflns_limit_h_min       -16
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_diffrn_reflns_limit_k_min       -8
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_diffrn_reflns_point_group_measured_fraction_full 1
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_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.466
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_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.40.56a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_description       irregular
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_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.067
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0735P)^2^+0.2234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.123
_refine_ls_wR_factor_ref         0.1259
_reflns_Friedel_coverage         0
_reflns_number_gt                1485
_reflns_number_total             1600
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c02101_si_001.cif
_cod_data_source_block           fin19_14
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4134849
_shelx_estimated_absorpt_t_min   0.884
_shelx_estimated_absorpt_t_max   0.969
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              83739
_shelx_hkl_checksum              57467