Functionalisable acyclic cucurbiturils
Bauer, Daniel; Andrae, Beatrice; Gaß, Patrick; Trenz, Danjano; Becker, Sabine; Kubik, Stefan; Organic Chemistry Frontiers 6 (2019) 1555–; doi:10.1039/C9QO00156E

data_1554751
_publ_section_title
;
 Functionalisable acyclic cucurbiturils
;
_journal_issue                   10
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              1555
_journal_paper_doi               10.1039/C9QO00156E
_journal_volume                  6
_journal_year                    2019
_chemical_formula_sum            'C62 H74 N22 Na O21 S2'
_chemical_formula_weight         1550.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-01-14 deposited with the CCDC.	2019-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                89.537(2)
_cell_angle_beta                 87.890(3)
_cell_angle_gamma                72.498(2)
_cell_formula_units_Z            2
_cell_length_a                   12.4931(5)
_cell_length_b                   18.1989(7)
_cell_length_c                   20.9673(8)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.00
_cell_measurement_theta_min      3.30
_cell_volume                     4543.3(3)
_computing_cell_refinement       'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker PHOTON100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1574
_diffrn_reflns_av_unetI/netI     0.1478
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            54274
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        66.596
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         2.546
_diffrn_source
'I\mS micro-focus sealed tube, multilayer optics'
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1622
_exptl_crystal_recrystallization_method 'Ether diffusion'
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.023
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1077
_refine_ls_number_reflns         15565
_refine_ls_number_restraints     1464
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1890
_refine_ls_R_factor_gt           0.1246
_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^)+(0.1276P)^2^+23.2883P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2820
_refine_ls_wR_factor_ref         0.3217
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8672
_reflns_number_total             15565
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qo00156e2.cif
_cod_data_source_block           d18147_a_sq
_cod_database_code               1554751
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.763
_shelx_estimated_absorpt_t_max   0.973
_shelx_res_checksum              38043
_shelx_hkl_checksum              1264
_shelx_fab_checksum              82996