A molecular turnstile in para-octanoyl calix[4]arene nanocapsules.
Ananchenko, Gennady S; Udachin, Konstantin A; Pojarova, Michaela; Jebors, Said; Coleman, Anthony W; Ripmeester, John A; Chemical communications (Cambridge, England)  (2007) 707–709; doi:10.1039/b613972h

data_7101703
_publ_section_title
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 A molecular turnstile in para-octanoyl calix[4]arene nanocapsules.
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_journal_issue                   7
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              707
_journal_page_last               709
_journal_paper_doi               10.1039/b613972h
_journal_year                    2007
_chemical_formula_sum            'C60 H80 O8'
_chemical_formula_weight         929.24
_chemical_name_common            para-octanoylcalix(4)arene
_chemical_name_systematic
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?
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_space_group_IT_number           126
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2bc'
_symmetry_space_group_name_H-M   'P 4/n n 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            4
_cell_length_a                   15.4022(12)
_cell_length_b                   15.4022(12)
_cell_length_c                   22.825(4)
_cell_measurement_temperature    125(2)
_cell_volume                     5414.7(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      125(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     0.71070
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31912
_diffrn_reflns_theta_full        22.24
_diffrn_reflns_theta_max         22.24
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.9927
_exptl_absorpt_correction_T_min  0.9711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       0.0037(10)
_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   1.918
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         1712
_refine_ls_number_restraints     291
_refine_ls_restrained_S_all      1.795
_refine_ls_R_factor_all          0.1447
_refine_ls_R_factor_gt           0.1164
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3371
_refine_ls_wR_factor_ref         0.3963
_reflns_number_gt                1248
_reflns_number_total             1712
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b613972h.txt
_cod_data_source_block           gena28
_cod_depositor_comments
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The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'multiscan' changed to 'multi-scan'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_sg_symbol_H-M      P4/nnc
_cod_database_code               7101703