The self-assembly of benzyl alcohol derived deep-cavity cavitands: a new, highly efficient moiety for irreversible assemblies?
Gibb, Corinne L. D.; Stevens, Edwin D.; Gibb, Bruce C.; Chemical Communications  (2000) 363–; doi:10.1039/a908144e

data_7110761
_publ_section_title
;
 The self-assembly of benzyl alcohol derived deep-cavity cavitands: a new,
 highly efficient moiety for irreversible assemblies?
;
_journal_issue                   5
_journal_name_full               'Chemical Communications'
_journal_page_first              363
_journal_paper_doi               10.1039/a908144e
_journal_year                    2000
_chemical_formula_sum            'C209 H255 O50.5 S10.5'
_chemical_formula_weight         3879.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 92.747(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.068(2)
_cell_length_b                   19.803(2)
_cell_length_c                   25.310(3)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      21.5
_cell_measurement_theta_min      10.0
_cell_volume                     10046.8(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      130(2)
_diffrn_measured_fraction_theta_full 0.818
_diffrn_measured_fraction_theta_max 0.818
_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  0.1010
_diffrn_reflns_av_sigmaI/netI    0.3899
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23736
_diffrn_reflns_theta_full        21.53
_diffrn_reflns_theta_max         21.53
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.713072
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             4098
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.865
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1354
_refine_ls_number_reflns         9481
_refine_ls_number_restraints     1863
_refine_ls_restrained_S_all      1.562
_refine_ls_R_factor_all          0.2530
_refine_ls_R_factor_gt           0.1069
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1470P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2697
_refine_ls_wR_factor_ref         0.3005
_reflns_number_gt                2727
_reflns_number_total             9481
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a908144esup1.cif
_cod_data_source_block           gibbm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        10047(2)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum
'C188 H160 O24 . 10.5(C2 H6 S1 O1) . 16(H2 O1)'
_cod_database_code               7110761