Complex packing motifs templated by a pseudo-spherical guest: the structure of β-cyclodextrin‒adamantane inclusion compounds
Enright, Gary D.; Udachin, Konstantin A.; Ripmeester, John A.; CrystEngComm 12 (2010) 1450–; doi:10.1039/b920581k

data_7212139
_publ_section_title
;
 Complex packing motifs templated by a pseudo-spherical guest: the
 structure of \b-cyclodextrin--adamantane inclusion compounds
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1450
_journal_paper_doi               10.1039/b920581k
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         '1(7(C6H10O5)) 1.5(C10H16) 10.1(H2O)'
_chemical_formula_sum            'C109.15 H140 O90.18'
_chemical_formula_weight         2894.81
_chemical_name_systematic
;
?
;
_space_group_IT_number           20
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_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                   19.156(4)
_cell_length_b                   24.075(5)
_cell_length_c                   32.596(7)
_cell_measurement_reflns_used    8356
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      1.59
_cell_volume                     15033(5)
_computing_cell_refinement       'SAINT (Bruker 2001)'
_computing_data_collection       SMART
_computing_data_reduction        'SAINT (Bruker 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '/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  0.1038
_diffrn_reflns_av_sigmaI/netI    0.0992
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            34326
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.36
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.9887
_exptl_absorpt_correction_T_min  0.9667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6065
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   10(10)
_refine_ls_extinction_coef       0.00020(3)
_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   0.879
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1016
_refine_ls_number_reflns         5819
_refine_ls_number_restraints     708
_refine_ls_restrained_S_all      0.855
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0720P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1269
_reflns_number_gt                3305
_reflns_number_total             5819
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b920581k.txt
_cod_data_source_block           compound3
_cod_original_cell_volume        15032(5)
_cod_original_sg_symbol_H-M      'C 2 2 2(1)'
_cod_database_code               7212139