Stacking-interaction-induced host-guest chemistry and Borromean rings based on a polypyridyl ligand.
Zhang, Hai-Ning; Gao, Wen-Xi; Deng, Yu-Xin; Lin, Yue-Jian; Jin, Guo-Xin; Chemical communications (Cambridge, England) 54 (2018) 1559–1562; doi:10.1039/c7cc09448e

data_7121010
_publ_section_title
;
 Stacking-interaction-induced host-guest chemistry and Borromean rings
 based on a polypyridyl ligand.
;
_journal_issue                   13
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1559
_journal_page_last               1562
_journal_paper_doi               10.1039/c7cc09448e
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C142 H220 F18 N18 O46 Rh4 S6'
_chemical_formula_weight         3861.35
_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
_audit_update_record
;
2017-11-21 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                67.479(3)
_cell_angle_beta                 69.242(3)
_cell_angle_gamma                86.897(3)
_cell_formula_units_Z            1
_cell_length_a                   15.772(3)
_cell_length_b                   17.560(3)
_cell_length_c                   19.223(4)
_cell_measurement_reflns_used    8023
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.92
_cell_measurement_theta_min      2.34
_cell_volume                     4578.1(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29755
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.230
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  0.563
_exptl_absorpt_correction_T_min  0.499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       block
_exptl_crystal_F_000             2004
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.350
_platon_squeeze_details
; 
 In asymmetric unit of this data, there were disordered 
 cation and solvents (one protonated triethylamine cation, 
 eight methanol and six water molecules) which could not be 
 restrained properly. Therefore, SQUEEZE algorithm was used 
 to omit them. 
;
_refine_diff_density_max         3.275
_refine_diff_density_min         -1.099
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         17787
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0795
_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^)+(0.1692P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2415
_refine_ls_wR_factor_ref         0.2645
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11173
_reflns_number_total             17787
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc09448e2.cif
_cod_data_source_block           2a
_cod_depositor_comments
'Adding full bibliography for 7121010--7121014.cif.'
_cod_original_cell_volume        4578.2(15)
_cod_database_code               7121010
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.816
_shelx_estimated_absorpt_t_max   0.840
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              50500