Intramolecular halogen bonding supported by an aryldiyne linker.
Widner, Danielle L.; Knauf, Qianwei R.; Merucci, Mark T.; Fritz, Thomas R.; Sauer, Jon S.; Speetzen, Erin D.; Bosch, Eric; Bowling, Nathan P.; The Journal of organic chemistry 79 (2014) 6269–6278; doi:10.1021/jo501015x

data_4029631
_publ_section_title
;
 Intramolecular halogen bonding supported by an aryldiyne linker.
;
_journal_issue                   13
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              6269
_journal_page_last               6278
_journal_paper_doi               10.1021/jo501015x
_journal_volume                  79
_journal_year                    2014
_chemical_formula_sum            'C24 H11 Br F4 O2'
_chemical_formula_weight         487.24
_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
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_cell_length_c                   9.5276(6)
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_cell_measurement_temperature    99(2)
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_cell_measurement_theta_min      2.64
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_diffrn_ambient_temperature      99(2)
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0583
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_diffrn_reflns_limit_h_max       6
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_diffrn_reflns_limit_k_min       -56
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
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_diffrn_reflns_theta_min         0.936
_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_min  0.6533
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4170
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0894
_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^)+(0.0001P)^2^+25.1010P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           13
_cod_depositor_comments
'Adding full bibliography for 4029631--4029636.cif.'
_cod_database_code               4029631
_shelx_estimated_absorpt_t_min   0.510
_shelx_estimated_absorpt_t_max   0.936
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_shelx_res_checksum              97947
_shelx_hkl_checksum              43898