Determining the Conformational Landscape of σ and π Coupling Using para-Phenylene and "Aviram-Ratner" Bridges.
Stasiw, Daniel E.; Zhang, Jinyuan; Wang, Guangbin; Dangi, Ranjana; Stein, Benjamin W.; Shultz, David A.; Kirk, Martin L.; Wojtas, Lukasz; Sommer, Roger D.; Journal of the American Chemical Society 137 (2015) 9222–9225; doi:10.1021/jacs.5b04629

data_4124135
_publ_section_title
;
 Determining the Conformational Landscape of \s and \p Coupling Using
 para-Phenylene and &quot;Aviram-Ratner&quot; Bridges.
;
_journal_issue                   29
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9222
_journal_page_last               9225
_journal_paper_doi               10.1021/jacs.5b04629
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C63 H75 B N8 O4 Zn'
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_symmetry_space_group_name_Hall  '-C 2yc'
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_cell_measurement_temperature    100(2)
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
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_diffrn_source                   'INCOATEC Imus micro-focus source'
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_exptl_crystal_colour            brown
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0649P)^2^+36.4589P] 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_depositor_comments
'Adding full bibliography for 4124134--4124138.cif.'
_cod_database_code               4124135
_shelx_estimated_absorpt_t_min   0.928
_shelx_estimated_absorpt_t_max   0.981