Ni-Catalyzed Dimerization and Hydroperfluoroarylation of 1,3-Dienes.
Iwasaki, Takanori; Min, Xin; Fukuoka, Asuka; Zhu, Longzhi; Qiu, Renhua; Yang, Tao; Ehara, Masahiro; Sudalai, Arumugam; Kambe, Nobuaki; The Journal of organic chemistry 83 (2018) 9267–9277; doi:10.1021/acs.joc.8b01266

data_4035320
_publ_section_title
;
 Ni-Catalyzed Dimerization and Hydroperfluoroarylation of 1,3-Dienes.
;
_journal_issue                   16
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              9267
_journal_page_last               9277
_journal_paper_doi               10.1021/acs.joc.8b01266
_journal_volume                  83
_journal_year                    2018
_chemical_formula_moiety         'C20 H18 F4'
_chemical_formula_sum            'C20 H18 F4'
_chemical_formula_weight         334.36
_chemical_melting_point          324
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.7060(19)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   13.0228(4)
_cell_length_b                   5.7000(2)
_cell_length_c                   22.0772(8)
_cell_measurement_reflns_used    14920
_cell_measurement_temperature    123
_cell_measurement_theta_max      71.72
_cell_measurement_theta_min      3.41
_cell_volume                     1630.67(10)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27328
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        71.820
_diffrn_reflns_theta_max         71.820
_diffrn_reflns_theta_min         4.025
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             696.00
_exptl_crystal_size_max          0.640
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3154
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.1354
_refine_ls_R_factor_gt           0.1007
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1804P)^2^+0.0315P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2756
_refine_ls_wR_factor_ref         0.3210
_reflns_number_gt                1776
_reflns_number_total             3154
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo8b01266_si_002.cif
_cod_data_source_block           3c
_cod_original_cell_volume        1630.66(10)
_cod_database_code               4035320