Crystalline inclusion complex of a calixarene with a nitroxide
Ananchenko, Gennady S.; Udachin, Konstanin A.; Coleman, Anthony W.; Polovyanenko, Dmitriy N.; Bagryanskaya, Elena G.; Ripmeester, John A.; Chemical Communications (Cambridge, United Kingdom)  (2008) 223–225; doi:10.1039/b714738d

data_7102806
_publ_section_title
;
 Crystalline inclusion complex of a calixarene with a nitroxide
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   2
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              223
_journal_page_last               225
_journal_paper_doi               10.1039/b714738d
_journal_year                    2008
_chemical_formula_sum            'C14.63 H19.63 N0.13 O2.5 P0.13'
_chemical_formula_weight         241.05
_chemical_name_common            'para hexanoyl calix(4)arene SG1'
_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            16
_cell_length_a                   15.5336(9)
_cell_length_b                   15.5336(9)
_cell_length_c                   22.658(2)
_cell_measurement_temperature    125(2)
_cell_volume                     5467.2(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0117
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            63264
_diffrn_reflns_theta_full        29.55
_diffrn_reflns_theta_max         29.55
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.9728
_exptl_absorpt_correction_T_min  0.9596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2082
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         3808
_refine_ls_number_restraints     781
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1120P)^2^+2.4850P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1730
_refine_ls_wR_factor_ref         0.2138
_reflns_number_gt                2839
_reflns_number_total             3808
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b714738d.txt
_cod_data_source_block           gena50
_cod_original_sg_symbol_H-M      P4/nnc
_cod_original_formula_sum        'C14.63 H19.63 N0.13 O2.50 P0.13'
_cod_database_code               7102806