Supramolecular organic frameworks of cucurbit[n]uril-based [2]pseudorotaxanes in the crystalline state
Li, Jie; Zhao, Yanxia; Dong, Yunhong; Yu, Yang; Cao, Liping; Wu, Biao; CrystEngComm 18 (2016) 7929–; doi:10.1039/C6CE01320A

data_7226361
_publ_section_title
;
 Supramolecular organic frameworks of cucurbit[n]uril-based
 [2]pseudorotaxanes in the crystalline state
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              7929
_journal_paper_doi               10.1039/C6CE01320A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C99.5 H112.5 N56 O41'
_chemical_formula_weight         2748.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-08-17 deposited with the CCDC.
2016-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 124.6390(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.597(2)
_cell_length_b                   27.378(2)
_cell_length_c                   19.9414(15)
_cell_measurement_reflns_used    9281
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.01
_cell_measurement_theta_min      2.27
_cell_volume                     12845.3(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41095
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.032
_diffrn_reflns_theta_max         25.032
_diffrn_reflns_theta_min         1.488
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5718
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_exptl_transmission_factor_max   0.7452
_exptl_transmission_factor_min   0.6898
_refine_diff_density_max         1.474
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     923
_refine_ls_number_reflns         11485
_refine_ls_number_restraints     137
_refine_ls_restrained_S_all      8.855
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0801
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1389P)^2^+19.7049P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2379
_refine_ls_wR_factor_ref         0.2553
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7988
_reflns_number_total             11485
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce01320a2.cif
_cod_data_source_block           02
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7226360--7226362.cif.
;
_cod_original_formula_sum        'C99.50 H112.50 N56 O41'
_cod_database_code               7226361
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.967
_shelx_estimated_absorpt_t_max   0.972
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              71702