2,2'-Bipyridyl-Embedded Cycloparaphenylenes as a General Strategy To Investigate Nanohoop-Based Coordination Complexes.
Van Raden, Jeff M.; Louie, Shayan; Zakharov, Lev N.; Jasti, Ramesh; Journal of the American Chemical Society 139 (2017) 2936–2939; doi:10.1021/jacs.7b00359

data_4125660
_publ_section_title
;
 2,2'-Bipyridyl-Embedded Cycloparaphenylenes as a General Strategy To
 Investigate Nanohoop-Based Coordination Complexes.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2936
_journal_page_last               2939
_journal_paper_doi               10.1021/jacs.7b00359
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C112 H102 B2 F8 N4 O5 Pd'
_chemical_formula_weight         1863.99
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                79.836(2)
_cell_angle_beta                 87.531(2)
_cell_angle_gamma                74.592(2)
_cell_formula_units_Z            4
_cell_length_a                   13.4593(3)
_cell_length_b                   24.9166(6)
_cell_length_c                   30.9993(8)
_cell_measurement_reflns_used    7589
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      42.88
_cell_measurement_theta_min      2.90
_cell_volume                     9864.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHLEXTL'
_computing_publication_material  'Bruker SHLEXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_unetI/netI     0.0961
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            68468
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        49.810
_diffrn_reflns_theta_max         49.810
_diffrn_reflns_theta_min         1.448
_diffrn_source                   'Incoatec I\mS'
_exptl_absorpt_coefficient_mu    2.093
_exptl_absorpt_correction_T_max  0.7498
_exptl_absorpt_correction_T_min  0.6205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       cut-strip
_exptl_crystal_F_000             3880
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_platon_squeeze_details
;
In the crystal structure there are ten acetone, C3H6O,
and two pentane, C5H12, solvent molecules. 
Two of acetone and two pentane moleules are disodered 
and were treated by QUEEZE. The correction the X-ray 
data by QUEEZE is 369 electron/cell; the required 
number of electrons is 268 elctron/cell for four 
pentane and our acetone molecules in 
the full unit cell.     
;
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2172
_refine_ls_number_reflns         20046
_refine_ls_number_restraints     2079
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0816
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1340P)^2^+3.2900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2149
_refine_ls_wR_factor_ref         0.2354
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12860
_reflns_number_total             20046
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b00359_si_001.cif
_cod_data_source_block           cu_jasti77_0m_a_sqd
_cod_database_code               4125660
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.758
_shelx_estimated_absorpt_t_max   0.959
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              63489
_shelx_hkl_checksum              88156