Three self-penetrated, interlocked, and polycatenated supramolecular isomers via one-pot synthesis and crystallization
Jinsong Hu; Ling Qin; Mingdao Zhang; Xiaoqiang Yao; Yizhi Li; Zijian Guo; Hegen Zheng; Ziling Xue; Chem.Commun. 48 (2012) 681–; doi:10.1039/c1cc16147d

data_7107181
_publ_section_title
;
 Three self-penetrated, interlocked, and polycatenated supramolecular
 isomers via one-pot synthesis and crystallization
;
_journal_name_full               Chem.Commun.
_journal_page_first              681
_journal_paper_doi               10.1039/c1cc16147d
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C59 H40 Cd2 F12 N4 O12'
_chemical_formula_sum            'C59 H40 Cd2 F12 N4 O12'
_chemical_formula_weight         1449.75
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.682(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.697(3)
_cell_length_b                   18.053(2)
_cell_length_c                   41.176(6)
_cell_measurement_reflns_used    7766
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.25
_cell_measurement_theta_min      2.25
_cell_volume                     15671(4)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SMART (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            41961
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5776
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
;
_refine_diff_density_max         1.087
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         15392
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0356P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                8586
_reflns_number_total             15392
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc16147d.txt
_cod_data_source_block           hjsa
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7107181