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_4124136
_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            'C128 H154 B2 N16 O8 Zn2'
_chemical_formula_weight         2197.02
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_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   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 100.6200(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3325(3)
_cell_length_b                   28.3571(7)
_cell_length_c                   34.1400(8)
_cell_measurement_temperature    100(2)
_cell_volume                     12686.3(5)
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_publication_material  'APEX2 (Bruker, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008); OLEX2 (2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.952
_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
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_laue_measured_fraction_full 0.952
_diffrn_reflns_laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            177913
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.484
_diffrn_reflns_theta_min         3.060
_diffrn_source                   'INCOATEC Imus micro-focus source'
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.6772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_description       plate
_exptl_crystal_F_000             4672
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1699
_refine_ls_number_reflns         21822
_refine_ls_number_restraints     176
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0699P)^2^+7.2250P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1412
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16627
_reflns_number_total             21822
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b04629_si_005.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 4124134--4124138.cif.'
_cod_database_code               4124136
_shelx_estimated_absorpt_t_min   0.829
_shelx_estimated_absorpt_t_max   0.982