Triazole functionalized acyclic cucurbit[n]uril-type receptors: host·guest recognition properties.
Xue, Weijian; Zavalij, Peter Y.; Isaacs, Lyle; Organic & biomolecular chemistry 17 (2019) 5561–5569; doi:10.1039/c9ob00906j

data_7156858
_publ_section_title
;
 Triazole functionalized acyclic cucurbit[n]uril-type receptors:
 host&#x00B7;guest recognition properties.
;
_journal_issue                   22
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              5561
_journal_page_last               5569
_journal_paper_doi               10.1039/c9ob00906j
_journal_volume                  17
_journal_year                    2019
_chemical_formula_moiety
'C70 H83.21 N28 Na3.31 O24 S4, 13.447(O), 4.187(C)'
_chemical_formula_sum            'C74.18 H83.2 N28 Na3.31 O37.45 S4'
_chemical_formula_weight         2170.40
_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_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-2015 & ZCIF'
_audit_update_record
;
2019-04-19 deposited with the CCDC.    2019-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                92.0893(11)
_cell_angle_beta                 104.0826(11)
_cell_angle_gamma                111.3011(10)
_cell_formula_units_Z            2
_cell_length_a                   14.8017(12)
_cell_length_b                   18.2064(15)
_cell_length_c                   20.8364(18)
_cell_measurement_reflns_used    18443
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      2.2
_cell_volume                     5025.6(7)
_computing_cell_refinement       'Apex2, Saint'
_computing_data_collection       'Apex2 (Bruker, 2010)'
_computing_data_reduction        'Apex2, Saint'
_computing_molecular_graphics    'Olex2 (Dolomanov, 2009)'
_computing_publication_material  'Apex2, SHELXL-2015, Platon (Spek, 2015)'
_computing_structure_refinement  'ShelXL-2015 (Sheldrick, 2015c)'
_computing_structure_solution    'ShelXT-2014 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_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      0.0727612
_diffrn_orient_matrix_UB_12      0.0303855
_diffrn_orient_matrix_UB_13      0.0031876
_diffrn_orient_matrix_UB_21      0.0140990
_diffrn_orient_matrix_UB_22      0.0143954
_diffrn_orient_matrix_UB_23      0.0492065
_diffrn_orient_matrix_UB_31      0.0140470
_diffrn_orient_matrix_UB_32      -0.0491181
_diffrn_orient_matrix_UB_33      0.0080288
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            58822
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.063
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause et al, 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2248
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: H20 / EtOH'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.953
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1946
_refine_ls_number_reflns         20366
_refine_ls_number_restraints     3813
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1519
_refine_ls_R_factor_gt           0.1205
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0110P)^2^+22.4400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2253
_refine_ls_wR_factor_ref         0.2399
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14344
_reflns_number_total             20366
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ob00906j2.cif
_cod_data_source_block           UM3117
_cod_depositor_comments          'Adding full bibliography for 7156858.cif.'
_cod_original_formula_sum        'C74.18 H83.20 N28 Na3.31 O37.45 S4'
_cod_database_code               7156858
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.913
_shelx_estimated_absorpt_t_max   0.952
_shelx_res_checksum              99973