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_7107180
_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                 98.4840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.5470(15)
_cell_length_b                   19.6754(14)
_cell_length_c                   36.407(3)
_cell_measurement_reflns_used    8153
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      22.48
_cell_measurement_theta_min      2.34
_cell_volume                     14557.2(19)
_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      291(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            38949
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  0.8616
_exptl_absorpt_correction_T_min  0.8455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.323
_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          0.24
_exptl_crystal_size_min          0.23
_platon_squeeze_details
;
;
_refine_diff_density_max         1.263
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     833
_refine_ls_number_reflns         14271
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0489
_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^)+(0.0512P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1198
_reflns_number_gt                8529
_reflns_number_total             14271
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc16147d.txt
_cod_data_source_block           hjs
_cod_original_cell_volume        14557.3(18)
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7107180