Using a dual-emission Sm(iii)-macrocycle as the perceptive lab-on-a-molecule chemosensor toward selective and discriminative detection of nitroaromatic explosives
Zhang, Chengjian; Zheng, Ruijie; Li, Sichen; Yang, Kang; Tai, Shengdi; Tao, Yinsong; Zhang, Shishen; Zhang, Kun; New Journal of Chemistry 47 (2023) 7840–7848; doi:10.1039/D3NJ00627A

data_7062385
_publ_section_title
;
 Using a dual-emission Sm(iii)-macrocycle as the perceptive
 lab-on-a-molecule chemosensor toward selective and discriminative
 detection of nitroaromatic explosives
;
_journal_issue                   16
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7840
_journal_page_last               7848
_journal_paper_doi               10.1039/D3NJ00627A
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C30 H31 Br Cl2 N5 O10 Sm'
_chemical_formula_sum            'C30 H31 Br Cl2 N5 O10 Sm'
_chemical_formula_weight         922.76
_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     iterative
_audit_creation_date             2020-05-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-12-06 deposited with the CCDC.	2023-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.291(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   43.493(3)
_cell_length_b                   8.4563(6)
_cell_length_c                   18.8102(15)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.730
_cell_measurement_theta_min      2.949
_cell_volume                     6906.8(9)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            52484
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.763
_diffrn_reflns_theta_min         3.022
_exptl_absorpt_coefficient_mu    3.074
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0889 before and 0.0644 after correction.
The Ratio of minimum to maximum transmission is 0.7698.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_description       block
_exptl_crystal_F_000             3656
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.053
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0373P)^2^+20.3563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0906
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5878
_reflns_number_total             8050
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj00627a2.cif
_cod_data_source_block           Sm2l
_cod_depositor_comments          'Adding full bibliography for 7062385.cif.'
_cod_database_code               7062385
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.673
_shelx_estimated_absorpt_t_min   0.502
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C22(H22A,H22B), C8(H8A,H8B), C21(H21A,H21B), C18(H18A,H18B),
 C17(H17A,H17B), C7(H7A,H7B), C20(H20A,H20B), C19(H19A,H19B), C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C27(H27), C23(H23), C5(H5), C25(H25), C11(H11), C16(H16), C2(H2), C13(H13),
 C3(H3), C4(H4)
;
_shelx_res_checksum              52900
_olex2_submission_special_instructions 'No special instructions were received'