Inclusion of 4-methoxy-2,2,6,6-tetramethylpiperidine-N-oxyl in a calixarene nanocapsule in the solid state
Polovyanenko, Dmitriy N.; Bagryanskaya, Elena G.; Schnegg, Alexander; Möbius, Klaus; Coleman, Anthony W.; Ananchenko, Gennady S.; Udachin, Konstantin A.; Ripmeester, John A.; Physical Chemistry Chemical Physics 10 (2008) 5299–5307; doi:10.1039/b803296c

data_7202061
_publ_section_title
;
 Inclusion of 4-methoxy-2,2,6,6-tetramethylpiperidine-N-oxyl in a
 calixarene nanocapsule in the solid state
;
_journal_issue                   34
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_page_first              5299
_journal_page_last               5307
_journal_paper_doi               10.1039/b803296c
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C115.76 H152.28 N O18.88'
_chemical_formula_weight         1859.87
_chemical_name_common            p-hexanoylcalix(4)arene
_chemical_name_systematic        p-hexanoylcalix[4]arene
_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            2
_cell_length_a                   15.5514(2)
_cell_length_b                   15.5514(2)
_cell_length_c                   22.5951(7)
_cell_measurement_temperature    100(2)
_cell_volume                     5464.5(2)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'ATOMS V5.0'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       ' \f & \w scans'
_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  0.1072
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            155569
_diffrn_reflns_theta_full        30.55
_diffrn_reflns_theta_max         30.55
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.9777
_exptl_absorpt_correction_T_min  0.9669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2010
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.0014(4)
_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   1.181
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         4177
_refine_ls_number_restraints     983
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0716
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1027P)^2^+3.2701P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1845
_refine_ls_wR_factor_ref         0.2467
_reflns_number_gt                2755
_reflns_number_total             4177
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b803296c.txt
_cod_data_source_block           gena65
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 
;
_cod_original_sg_symbol_H-M      P4/nnc
_cod_database_code               7202061