Acyclic cucurbit[n]uril-type molecular containers: influence of glycoluril oligomer length on their function as solubilizing agents.
Gilberg, Laura; Zhang, Ben; Zavalij, Peter Y.; Sindelar, Vladimir; Isaacs, Lyle; Organic & biomolecular chemistry 13 (2015) 4041–4050; doi:10.1039/c5ob00184f

data_7154344
_publ_section_title
;
 Acyclic cucurbit[n]uril-type molecular containers: influence of
 glycoluril oligomer length on their function as solubilizing agents.
;
_journal_issue                   13
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              4041
_journal_page_last               4050
_journal_paper_doi               10.1039/c5ob00184f
_journal_volume                  13
_journal_year                    2015
_chemical_formula_moiety
'4Na, (C56 H62 N12 O22 S4), 2(C3 H6 O), 16(H2 O)'
_chemical_formula_sum            'C62 H74 N12 Na4 O40 S4'
_chemical_formula_weight         1847.53
_chemical_name_systematic        Na2[CB@ac](ac).16H2O
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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-2014 & ZCIF'
_audit_update_record
;
2015-01-27 deposited with the CCDC.
2015-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                91.7320(10)
_cell_angle_beta                 92.5540(10)
_cell_angle_gamma                111.9060(10)
_cell_formula_units_Z            8
_cell_length_a                   22.3006(18)
_cell_length_b                   22.3364(18)
_cell_length_c                   36.666(3)
_cell_measurement_reflns_used    67827
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.9
_cell_measurement_theta_min      2.4
_cell_volume                     16907(2)
_computing_cell_refinement       Apex2
_computing_data_collection       'Apex2 (Bruker, 2010)'
_computing_data_reduction        'Apex2, Saint'
_computing_molecular_graphics    'XSHEL (Bruker, 2004)'
_computing_publication_material  'Apex2, SHELXL-2014, Platon (Spek, 1990)'
_computing_structure_refinement  'ShelXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      0.0406224
_diffrn_orient_matrix_UB_12      -0.0091583
_diffrn_orient_matrix_UB_13      0.0014676
_diffrn_orient_matrix_UB_21      0.0110626
_diffrn_orient_matrix_UB_22      0.0213724
_diffrn_orient_matrix_UB_23      0.0250841
_diffrn_orient_matrix_UB_31      -0.0239143
_diffrn_orient_matrix_UB_32      -0.0423531
_diffrn_orient_matrix_UB_33      0.0107644
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            174281
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.841
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7664
_exptl_crystal_id                LG38-1.1.1
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.43
_refine_diff_density_max         2.302
_refine_diff_density_min         -1.479
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.386
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5173
_refine_ls_number_reflns         59348
_refine_ls_number_restraints     3971
_refine_ls_restrained_S_all      1.381
_refine_ls_R_factor_all          0.1519
_refine_ls_R_factor_gt           0.1228
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+99.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2293
_refine_ls_wR_factor_ref         0.2422
_reflns_Friedel_coverage         0.000
_reflns_number_gt                43364
_reflns_number_total             59348
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ob00184f2.cif
_cod_data_source_block           2607
_cod_depositor_comments          'Adding full bibliography for 7154344.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7154344
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.899
_shelx_estimated_absorpt_t_max   0.907
_shelx_res_checksum              4514