Specific detection and determination of cysteine by a luminescent samarium macrocycle-based fluorescent probe platform
Huang, Yan; Shen, Yin-Jing; Chen, Ting-Ting; Li, Benxia; Zhang, Kun; New Journal of Chemistry 45 (2021) 2366–2369; doi:10.1039/D0NJ05392A

data_7060279
_publ_section_title
;
 Specific detection and determination of cysteine by a luminescent
 samarium macrocycle-based fluorescent probe platform
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2366
_journal_page_last               2369
_journal_paper_doi               10.1039/D0NJ05392A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C29 H29 Cl2 F N5 O10 Sm'
_chemical_formula_sum            'C29 H29 Cl2 F N5 O10 Sm'
_chemical_formula_weight         847.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-06-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-06-28 deposited with the CCDC.	2021-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.046(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.968(6)
_cell_length_b                   8.587(3)
_cell_length_c                   19.820(6)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.384
_cell_measurement_theta_min      3.062
_cell_volume                     3396.3(19)
_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 0.985
_diffrn_measured_fraction_theta_max 0.933
_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  0.0769
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38406
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.064
_diffrn_reflns_theta_min         3.062
_exptl_absorpt_coefficient_mu    1.953
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1340 before and 0.0913 after correction.
The Ratio of minimum to maximum transmission is 0.7209.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_description       block
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         4.132
_refine_diff_density_min         -2.255
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.0894
_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^)+(0.0390P)^2^+65.2627P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1914
_refine_ls_wR_factor_ref         0.2050
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5734
_reflns_number_total             7713
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj05392a2.cif
_cod_data_source_block           Sm2n
_cod_depositor_comments          'Adding full bibliography for 7060279.cif.'
_cod_original_cell_volume        3396.4(17)
_cod_database_code               7060279
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.758
_shelx_estimated_absorpt_t_min   0.631
_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:
 C21(H21A,H21B), C19(H19A,H19B), C8(H8A,H8B), C7(H7A,H7B), C17(H17A,H17B),
 C20(H20A,H20B), C29(H29A,H29B), C18(H18A,H18B), C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C15(H15), C10(H10), C5(H5), C24(H24), C26(H26), C22(H22), C1(H1A),
 C2(H2), C4(H4)
;
_shelx_res_checksum              93807
_shelx_hkl_checksum              58554
_olex2_submission_special_instructions 'No special instructions were received'