Metal ion directed metal-organic rotaxane frameworks with intrinsic features of self-penetration and interpenetration
Jun Liang; Xin-Long Wang; Yan-Qing Jiao; Chao Qin; Kui-Zhan Shao; Zhong-Min Su; Qing-Yin Wu; Chem.Commun. 49 (2013) 8555–; doi:10.1039/c3cc43990a

data_7109744
_publ_section_title
;
 Metal ion directed metal-organic rotaxane frameworks with intrinsic
 features of self-penetration and interpenetration
;
_journal_name_full               Chem.Commun.
_journal_page_first              8555
_journal_paper_doi               10.1039/c3cc43990a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C58 H81 N26 O23.5'
_chemical_formula_weight         1518.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.549(5)
_cell_angle_beta                 93.303(5)
_cell_angle_gamma                111.017(5)
_cell_formula_units_Z            2
_cell_length_a                   12.485(5)
_cell_length_b                   17.202(5)
_cell_length_c                   17.659(5)
_cell_measurement_reflns_used    18336
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.82
_cell_volume                     3514(2)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\w 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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18336
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.9733
_exptl_absorpt_correction_T_min  0.9711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1598
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.565
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       0.018(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     863
_refine_ls_number_reflns         12219
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.2023
_refine_ls_R_factor_gt           0.1483
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.4000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4220
_refine_ls_wR_factor_ref         0.5006
_reflns_number_gt                6966
_reflns_number_total             12219
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc43990a.txt
_cod_data_source_block           ww
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C58 H81 N26 O23.50'
_cod_database_code               7109744