A cucurbit[6]uril-based supramolecular assembly test strip for immediate detection of nitrofuran antibiotics in water
Liu, Mei; Shi, Lulu; Fang, Cao; Zhu, Xiaofei; Li, Hui; CrystEngComm  (2020) –; doi:10.1039/D0CE01294G

data_7241294
_publ_section_title
;
 A cucurbit[6]uril-based supramolecular assembly test strip for immediate
 detection of nitrofuran antibiotics in water
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01294G
_journal_year                    2020
_chemical_formula_moiety         'C60 H36 Cd O8, C36 H36 N24 O12'
_chemical_formula_sum            'C96 H72 Cd N24 O20'
_chemical_formula_weight         1994.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-09-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-24 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.696(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9377(11)
_cell_length_b                   21.9449(14)
_cell_length_c                   25.6202(16)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.352
_cell_measurement_theta_min      2.490
_cell_volume                     9660.0(11)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            142145
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.362
_diffrn_reflns_theta_min         2.480
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.308
_exptl_absorpt_correction_T_max  0.8973
_exptl_absorpt_correction_T_min  0.5674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker;sadabs;2018
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_description       block
_exptl_crystal_F_000             4096
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
TITL mo_20190902_shilulu_liumei_1_0_a.res in C2/c
CELL   17.9377   21.9449   25.6202     90.00    106.70     90.00
SPGR C2/c
C101 0.393 0.431 0.420 !       7.50 eA-3
Q102 1.003 0.010 0.381 !       7.36 eA-3
C103 0.100 0.111 0.428 !       6.63 eA-3
C104 0.351 0.234 0.038 !       5.95 eA-3
C105 0.479 0.214 0.092 !       5.03 eA-3
C106 0.500 0.203 0.253 !       4.88 eA-3
C107 0.438 0.237 0.048 !       4.71 eA-3
C108 0.964 0.437 0.969 !       3.48 eA-3
C109 0.080 0.302 0.938 !       1.95 eA-3
C110 0.421 0.231 0.092 !       1.82 eA-3
Q111 0.250 0.297 0.178 !       1.36 eA-3
Q112 0.910 0.102 0.438 !       1.22 eA-3
Q113 0.358 0.204 0.873 !       0.89 eA-3
Q114 0.505 0.352 0.735 !       0.86 eA-3
Q115 0.872 0.048 0.516 !       0.84 eA-3
Q116 0.182 0.359 0.576 !       0.82 eA-3
Q117 0.346 0.260 0.633 !       0.80 eA-3
Q118 0.106 0.327 0.079 !       0.76 eA-3
Q119 0.809 0.021 0.516 !       0.72 eA-3
Q120 0.881 0.181 0.374 !       0.70 eA-3
Q121 0.574 0.073 0.227 !       0.70 eA-3
Q122 0.244 0.179 0.563 !       0.66 eA-3
Q123 0.640 0.423 0.416 !       0.65 eA-3
Q124 0.554 0.390 0.432 !       0.64 eA-3
Q125 0.092 0.204 0.272 !       0.64 eA-3
Q126 0.994 0.102 0.267 !       0.63 eA-3
Q127 0.527 0.094 0.860 !       0.57 eA-3
Q128 0.291 0.007 0.248 !       0.56 eA-3
Q129 0.991 0.181 0.485 !       0.56 eA-3
Q130 0.534 0.116 0.851 !       0.55 eA-3
Q131 0.103 0.228 0.305 !       0.54 eA-3
Q132 0.364 0.125 0.148 !       0.53 eA-3
Q133 0.679 0.484 0.241 !       0.52 eA-3
Q134 0.385 0.026 0.241 !       0.52 eA-3
Q135 0.646 0.100 0.194 !       0.52 eA-3
Q136 0.215 0.179 0.158 !       0.52 eA-3
Q137 0.881 0.413 0.095 !       0.52 eA-3
Q138 0.676 0.455 0.235 !       0.52 eA-3
Q139 0.144 0.462 0.080 !       0.51 eA-3
Q140 0.348 0.061 0.030 !       0.50 eA-3
;
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         12042
_refine_ls_number_restraints     1242
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0418P)^2^+10.1272P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0915
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11322
_reflns_number_total             12042
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01294g2.cif
_cod_data_source_block           mo_20190902_shilulu_liumei_1_0_sq
_cod_database_code               7241294
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.964
_shelx_estimated_absorpt_t_min   0.916
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C26) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C22) \\sim Ueq,
Uanis(C25) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Ternary CH refined with riding coordinates:
 C47(H47), C35(H35), C32(H32), C42(H42), C48(H48), C45(H45)
5.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C46(H46A,H46B), C34(H34A,H34B), C40(H40A,H40B), C50(H50A,
 H50B), C43(H43A,H43B)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C14(H14), C9(H9), C19(H19), C4(H4), C11(H11), C6(H6), C29(H29),
 C12(H12), C13(H13), C5(H5), C24(H24), C20(H20), C22(H22), C26(H26), C21(H21),
 C28(H28), C27(H27)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'