Metal-organic rotaxane frameworks constructed from a cucurbit[8]uril-based ternary complex for the selective detection of antibiotics.
Wu, Weijie; Xu, Yinghao; Wang, Shoujun; Pang, Qingqing; Liu, Simin; Chemical communications (Cambridge, England) 59 (2023) 5890–5893; doi:10.1039/d3cc00950e

data_7131568
_publ_section_title
;
 Metal-organic rotaxane frameworks constructed from a
 cucurbit[8]uril-based ternary complex for the selective detection of
 antibiotics.
;
_journal_issue                   39
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5890
_journal_page_last               5893
_journal_paper_doi               10.1039/d3cc00950e
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C54 H48 Cd2 N4 O16, C48 H48 N32 O16, 42[H2O]'
_chemical_formula_sum            'C51 H90 Cd N18 O37'
_chemical_formula_weight         1659.80
_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_date             2023-04-04
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-04-07 deposited with the CCDC.	2023-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                77.578(2)
_cell_angle_beta                 73.354(2)
_cell_angle_gamma                78.4180(10)
_cell_formula_units_Z            2
_cell_length_a                   15.0854(5)
_cell_length_b                   15.8414(6)
_cell_length_c                   16.6026(6)
_cell_measurement_reflns_used    9787
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      56.90
_cell_measurement_theta_min      2.45
_cell_volume                     3671.0(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker SAINT'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            67922
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.141
_diffrn_reflns_theta_min         2.451
_exptl_absorpt_coefficient_mu    2.178
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_description       block
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.069
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     789
_refine_ls_number_reflns         15015
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+2.0168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1622
_refine_ls_wR_factor_ref         0.1676
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11963
_reflns_number_total             15015
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc00950e2.cif
_cod_data_source_block           wust-2
_cod_depositor_comments
'Adding full bibliography for 7131567--7131568.cif.'
_cod_database_code               7131568
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Rigid bond restraints
 C8, C9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Others
 Fixed Sof: O3(0.5) O4(0.5)
4.a Rotating group:
 O17(H17A,H17B)
4.b Ternary CH refined with riding coordinates:
 C28(H28), C29(H29), C33(H33), C35(H35), C40(H40), C42(H42), C46(H46), C47(H47)
4.c Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C31(H31A,H31B), C32(H32A,H32B), C37(H37A,H37B), C38(H38A,
 H38B), C43(H43A,H43B), C44(H44A,H44B), C49(H49A,H49B)
4.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4A), C5(H5), C7(H7A), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16A), C17(H17), C18(H18), C52(H52), C8(H8)
4.e Tetrahedral OH refined with riding coordinates:
 O16(H16)
4.f Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
4.g Idealised tetrahedral OH refined as rotating group:
 O3(H3), O4(H4), O7(H7)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 427 electrons were 
found in a volume of 1315\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
21[H2O] per Formula Unit 
which account for 420 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              22207
_shelx_hkl_checksum              5466
_shelx_fab_checksum              25880
_olex2_submission_special_instructions 'No special instructions were received'