Synthesis and Properties of the Strained Alkene Perfluorobicyclo[2.2.0]hex-1(4)-ene.
Junk, Christopher P.; He, Yigang; Zhang, Yin; Smith, Joshua R.; Gleiter, Rolf; Kass, Steven R.; Jasinski, Jerry P.; Lemal, David M.; The Journal of organic chemistry 80 (2015) 1523–1532; doi:10.1021/jo502456h

data_4030459
_publ_section_title
;
 Synthesis and Properties of the Strained Alkene
 Perfluorobicyclo[2.2.0]hex-1(4)-ene.
;
_journal_issue                   3
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              1523
_journal_page_last               1532
_journal_paper_doi               10.1021/jo502456h
_journal_volume                  80
_journal_year                    2015
_chemical_formula_moiety         'C21 H12 F8 O'
_chemical_formula_sum            'C21 H12 F8 O'
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_chemical_name_common            00067z
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
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_cell_angle_beta                 90.978(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8175(10)
_cell_length_b                   13.2951(14)
_cell_length_c                   13.3177(14)
_cell_measurement_temperature    173(2)
_cell_volume                     1738.0(3)
_computing_cell_refinement       'Bruker-AXS SMART'
_computing_data_collection       'Bruker-AXS SMART'
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_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR-92 (Altomare, et. al)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker-AXS SMART 1000'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.075
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.160
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_description       block
_exptl_crystal_F_000             872
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_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
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_exptl_transmission_factor_min   0.957
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.047
_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_reflns         3914
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0357
_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^)+(0.0498P)^2^+0.6848P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0996
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3306
_reflns_number_total             3914
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo502456h_si_002.cif
_cod_data_source_block           00067z
_cod_depositor_comments
'Adding full bibliography for 4030458--4030459.cif.'
_cod_database_code               4030459
_shelx_estimated_absorpt_t_min   0.957
_shelx_estimated_absorpt_t_max   0.969
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_shelx_hkl_checksum              64691