Unprecedented Cucurbituril-Based Ternary Host-Guest Supramolecular Polymers Mediated through Included Alkyl Chains
Xiao, Xin; Sun, Nana; Qi, Dongdong; Jiang, Jianzhuang; Polymer Chemistry 5 (2014) 5211–5217; doi:10.1039/c4py00512k

data_1516465
_publ_section_title
;
 Unprecedented Cucurbituril-Based Ternary Host-Guest Supramolecular
 Polymers Mediated through Included Alkyl Chains
;
_journal_issue                   18
_journal_name_full               'Polymer Chemistry'
_journal_page_first              5211
_journal_page_last               5217
_journal_paper_doi               10.1039/c4py00512k
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C65 H71 Cl4 N34 O29 Zn'
_chemical_formula_weight         1999.75
_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                88.054(2)
_cell_angle_beta                 64.192(2)
_cell_angle_gamma                73.825(2)
_cell_formula_units_Z            2
_cell_length_a                   17.6178(9)
_cell_length_b                   18.0031(10)
_cell_length_c                   18.3649(10)
_cell_measurement_reflns_used    17697
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      1.51
_cell_volume                     5010.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker CCD Area Detector'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0734
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            53099
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.51
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2058
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_refine_diff_density_max         4.454
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.809
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1173
_refine_ls_number_reflns         17384
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.809
_refine_ls_R_factor_all          0.2327
_refine_ls_R_factor_gt           0.1745
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4447
_refine_ls_wR_factor_ref         0.4861
_reflns_number_gt                10556
_reflns_number_total             17384
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4py00512k2.cif
_cod_data_source_block           a
_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/RSC/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               1516465