Metal‒Organic Rotaxane Frameworks Assembly by Cucurbit[6]uril-Based Pseudorotaxanes and Mixed Ligands
Wu, Xue-Song; Liang, Jun; Hu, Xiao-Li; Wang, Xin-Long; Song, Bai-Qiao; Jiao, Yan-Qing; Su, Zhong-Min; Crystal Growth & Design 15 (2015) 4311–; doi:10.1021/acs.cgd.5b00612

data_4513537
_publ_section_title
;
 Metal--Organic Rotaxane Frameworks Assembly by Cucurbit[6]uril-Based
 Pseudorotaxanes and Mixed Ligands
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4311
_journal_paper_doi               10.1021/acs.cgd.5b00612
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C120 H142 Cd4 Cl8 N56 O39'
_chemical_formula_weight         3726.10
_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                87.253(5)
_cell_angle_beta                 72.501(5)
_cell_angle_gamma                63.291(5)
_cell_formula_units_Z            1
_cell_length_a                   14.431(5)
_cell_length_b                   15.645(5)
_cell_length_c                   18.541(5)
_cell_measurement_temperature    298(2)
_cell_volume                     3547.6(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19753
_diffrn_reflns_theta_full        24.95
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_T_max  0.8628
_exptl_absorpt_correction_T_min  0.8294
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1894
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.762
_refine_diff_density_min         -1.907
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1013
_refine_ls_number_reflns         12305
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0884P)^2^+7.6320P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1708
_reflns_number_gt                8723
_reflns_number_total             12305
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg5b00612_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4513537.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4513537