Directing Role of Hydrophobic−Hydrophobic and Hydrophilic−Hydrophilic Interactions in the Self-Assembly of Calixarenes/Cucurbiturils-Based Architectures
Lin, Rong-Guang; Long, La-Sheng; Huang, Rong-Bin; Zheng, Lan-Sun; Crystal Growth & Design 8 (2008) 791–; doi:10.1021/cg701084x

data_4503399
_publ_section_title
;
 Directing Role of Hydrophobic&#x2212;Hydrophobic and
 Hydrophilic&#x2212;Hydrophilic Interactions in the Self-Assembly of
 Calixarenes/Cucurbiturils-Based Architectures
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              791
_journal_paper_doi               10.1021/cg701084x
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C78 H161.5 N30 O71.75 S6'
_chemical_formula_weight         2860.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   55.6121(4)
_cell_length_b                   55.6121(4)
_cell_length_c                   24.2638(3)
_cell_measurement_reflns_used    13106
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      61.0401
_cell_measurement_theta_min      2.3801
_cell_volume                     75040.8(12)
_computing_cell_refinement       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    'SHELXTL V.5.0 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'CrysAlis CCD, Oxford Diffraction Ltd'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            59884
_diffrn_reflns_theta_full        55.00
_diffrn_reflns_theta_max         55.00
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.363
_exptl_absorpt_correction_T_max  0.6254
_exptl_absorpt_correction_T_min  0.5052
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.013
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             24152
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.000062(8)
_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   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     898
_refine_ls_number_reflns         11865
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1607
_refine_ls_R_factor_gt           0.1077
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_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          0.2682
_refine_ls_wR_factor_ref         0.3246
_reflns_number_gt                5798
_reflns_number_total             11865
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg701084x-file002.cif
_cod_data_source_block           complex2
_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 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      I4/mmm
_cod_original_formula_sum        'C78 H161.50 N30 O71.75 S6'
_cod_database_code               4503399