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_7109743
_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 H78 N28 O19'
_chemical_formula_weight         1471.48
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 119.599(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   28.266(5)
_cell_length_b                   15.802(5)
_cell_length_c                   18.367(5)
_cell_measurement_reflns_used    17970
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.240
_cell_volume                     7133(3)
_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 0.968
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17970
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.240
_diffrn_source                   'Rotation anode'
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8 March, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_description       block
_exptl_crystal_F_000             3096
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.270
_refine_diff_density_max         2.465
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         6240
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1569
_refine_ls_R_factor_gt           0.1312
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.3500P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3800
_refine_ls_wR_factor_ref         0.4186
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4216
_reflns_number_total             6240
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3cc43990a.txt
_cod_data_source_block           XX
_cod_database_code               7109743
_shelx_estimated_absorpt_t_min   0.968
_shelx_estimated_absorpt_t_max   0.972