Solvent Effect on Pseudopolymorphism of Hemicyclohexylcucurbit[6]uril
Li, Yitao; Li, Lin; Zhu, Yanping; Meng, Xianggao; Wu, Anxin; Crystal Growth & Design 9 (2009) 4255–; doi:10.1021/cg9007262

data_4509722
_publ_section_title
;
 Solvent Effect on Pseudopolymorphism of Hemicyclohexylcucurbit[6]uril
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4255
_journal_paper_doi               10.1021/cg9007262
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         'C48 H72 N12 O6, 0.5(C Cl4)'
_chemical_formula_sum            'C48.5 H72 Cl2 N12 O6'
_chemical_formula_weight         990.08
_space_group_IT_number           228
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4ud 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 c :2'
_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            32
_cell_length_a                   35.0242(16)
_cell_length_b                   35.0242(16)
_cell_length_c                   35.0242(16)
_cell_measurement_reflns_used    8294
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.56
_cell_measurement_theta_min      2.33
_cell_volume                     42964(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1063
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            101582
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             16928
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         1766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0856
_refine_ls_shift/su_max          0.470
_refine_ls_shift/su_mean         0.054
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1767P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2430
_refine_ls_wR_factor_ref         0.2639
_reflns_number_gt                1021
_reflns_number_total             1766
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg9007262sup1.cif
_cod_data_source_block           t
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

2022-01-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_Hall     '-F 4cvw 2vw'
_cod_original_sg_symbol_H-M      Fd-3c
_cod_original_formula_moiety     'C97 H144 Cl4 N24 O12'
_cod_original_formula_sum        'C97 H144 Cl4 N24 O12'
_cod_original_formula_units_Z    16
_cod_original_formula_weight     1980.16
_cod_database_code               4509722