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_7212140
_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         '4(C42H70O35), 4(C10H16), 31.7(H2O)'
_chemical_formula_sum            'C208 H403.4 O171.7'
_chemical_formula_weight         5651.91
_chemical_name_systematic
;
?
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 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                   29.42010(10)
_cell_length_b                   29.8907(2)
_cell_length_c                   30.6856(3)
_cell_measurement_reflns_used    7421
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.45
_cell_measurement_theta_min      2.70
_cell_volume                     26984.5(3)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1278
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            263809
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  0.9760
_exptl_absorpt_correction_T_min  0.9643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             12100
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     4383
_refine_ls_number_reflns         29178
_refine_ls_number_restraints     6761
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0777
_refine_ls_shift/su_max          0.118
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0689P)^2^+60.9424P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1654
_refine_ls_wR_factor_ref         0.1859
_reflns_number_gt                21367
_reflns_number_total             29178
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b920581k.txt
_cod_data_source_block           compound1
_cod_original_formula_sum        'C208 H403.40 O171.70'
_cod_database_code               7212140