Solid crystal network of self-assembled cyclodextrin and nonionic surfactant pseudorotaxanes.
Guerrero-Martínez, Andrés; Avila, David; Martínez-Casado, Francisco J; Ripmeester, John A.; Enright, Gary D.; De Cola, Luisa; Tardajos, Gloria; The journal of physical chemistry. B 114 (2010) 11489–11495; doi:10.1021/jp105808j

data_1502718
_publ_section_title
;
 Solid crystal network of self-assembled cyclodextrin and nonionic
 surfactant pseudorotaxanes.
;
_journal_issue                   35
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              11489
_journal_page_last               11495
_journal_paper_doi               10.1021/jp105808j
_journal_volume                  114
_journal_year                    2010
_chemical_formula_sum            'C98.7 H140 O96.95'
_chemical_formula_weight         2877.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.720(14)
_cell_angle_beta                 102.012(12)
_cell_angle_gamma                104.309(15)
_cell_formula_units_Z            1
_cell_length_a                   15.419(4)
_cell_length_b                   15.464(5)
_cell_length_c                   15.612(4)
_cell_measurement_reflns_used    4210
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      20.87
_cell_measurement_theta_min      2.71
_cell_volume                     3380.1(17)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(1)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.1685
_diffrn_reflns_av_sigmaI/netI    0.1212
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            33753
_diffrn_reflns_theta_full        19.78
_diffrn_reflns_theta_max         19.78
_diffrn_reflns_theta_min         1.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  0.9961
_exptl_absorpt_correction_T_min  0.9846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_coef       0.0026(8)
_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   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1771
_refine_ls_number_reflns         6036
_refine_ls_number_restraints     2162
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1466
_refine_ls_R_factor_gt           0.0849
_refine_ls_shift/su_max          0.062
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1069P)^2^+20.2267P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1986
_refine_ls_wR_factor_ref         0.2506
_reflns_number_gt                3823
_reflns_number_total             6036
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp105808j_si_001.cif
_cod_data_source_block           jr84_0m
_cod_original_cell_volume        3380.3(16)
_cod_original_formula_sum        'C98.70 H140 O96.95'
_cod_database_code               1502718