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_7210607
_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 Cl2 Mg0.5 N25 O27'
_chemical_formula_weight         1508.34
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 98.9170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.1241(3)
_cell_length_b                   16.4081(2)
_cell_length_c                   21.0869(3)
_cell_measurement_reflns_used    12199
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.8391
_cell_measurement_theta_min      3.4259
_cell_volume                     6195.08(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2974
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23986
_diffrn_reflns_theta_full        71.98
_diffrn_reflns_theta_max         71.98
_diffrn_reflns_theta_min         3.65
_exptl_absorpt_coefficient_mu    1.937
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3060
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.108
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1185
_refine_ls_number_reflns         11906
_refine_ls_number_restraints     554
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1281P)^2^+5.5924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1934
_refine_ls_wR_factor_ref         0.2010
_reflns_number_gt                10347
_reflns_number_total             11906
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3ce41236a.txt
_cod_data_source_block           q6_isopr_old_s
_cod_original_cell_volume        6195.07(15)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C47 H78 Cl2 Mg0.50 N25 O27'
_cod_database_code               7210607