Host‒guest complexes of cucurbit[6]uril with isoprenaline: the effect of the metal ion on the crystallization pathway and supramolecular architecture
Danylyuk, Oksana; Fedin, Vladimir P.; Sashuk, Volodymyr; CrystEngComm 15 (2013) 7414–; doi:10.1039/c3ce41236a

data_7210606
_publ_section_title
;
 Host--guest complexes of cucurbit[6]uril with isoprenaline: the effect of
 the metal ion on the crystallization pathway and supramolecular
 architecture
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              7414
_journal_paper_doi               10.1039/c3ce41236a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C47 H78 Cl N25 O27'
_chemical_formula_weight         1460.73
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            18
_cell_length_a                   50.5752(14)
_cell_length_b                   50.5752(14)
_cell_length_c                   12.5528(2)
_cell_measurement_reflns_used    11574
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.303
_cell_measurement_theta_min      3.492
_cell_volume                     27806.5(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2974
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            18723
_diffrn_reflns_theta_full        71.44
_diffrn_reflns_theta_max         71.44
_diffrn_reflns_theta_min         3.50
_exptl_absorpt_coefficient_mu    1.491
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             13361
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1179
_refine_ls_number_reflns         11534
_refine_ls_number_restraints     421
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0722
_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^)+(0.1044P)^2^+99.5990P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1960
_refine_ls_wR_factor_ref         0.2047
_reflns_number_gt                9551
_reflns_number_total             11534
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3ce41236a.txt
_cod_data_source_block           q6_isopr_100
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7210606