Stereochemical Investigation of the Products of the Photoinduced Perfluoroalkylation-Dimerization of Anthracene.
Nogami, Emiko; Yamazaki, Takashi; Kubota, Toshio; Yajima, Tomoko; The Journal of organic chemistry 80 (2015) 9208–9213; doi:10.1021/acs.joc.5b01655

data_4036346
_publ_section_title
;
 Stereochemical Investigation of the Products of the Photoinduced
 Perfluoroalkylation-Dimerization of Anthracene.
;
_journal_issue                   18
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              9208
_journal_page_last               9213
_journal_paper_doi               10.1021/acs.joc.5b01655
_journal_volume                  80
_journal_year                    2015
_chemical_formula_moiety         'C30 H20 F6'
_chemical_formula_sum            'C30 H20 F6'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 92.882(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1233(13)
_cell_length_b                   16.569(2)
_cell_length_c                   11.7812(14)
_cell_measurement_reflns_used    3502
_cell_measurement_temperature    93.(2)
_cell_measurement_theta_max      28.7211
_cell_measurement_theta_min      2.2072
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_computing_molecular_graphics    'XSHELL V6.3.1'
_computing_publication_material  'Generate Report (Bruker AXS)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      93.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5720
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear pale white'
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.278
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1906
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0579P)^2^+2.9318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                1737
_reflns_number_total             1906
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           I
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