A hydrostable samarium(III)-MOF sensor for the sensitive and selective detection of tryptophan based on a "dual antenna effect".
Zhao, Xiao-Yang; Wang, Jia; Yang, Qi-Shan; Fu, Dong-Lei; Jiang, Dao-Kuan; Analytical methods : advancing methods and applications 13 (2021) 3994–4000; doi:10.1039/d1ay01050f

data_1564392
_publ_section_title
;
 A hydrostable samarium(III)-MOF sensor for the sensitive and selective
 detection of tryptophan based on a "dual antenna effect".
;
_journal_issue                   35
_journal_name_full
'Analytical methods : advancing methods and applications'
_journal_page_first              3994
_journal_page_last               4000
_journal_paper_doi               10.1039/d1ay01050f
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety         'C15 H19 O20 Sm2, 6(H2 O)'
_chemical_formula_sum            'C15 H31 O26 Sm2'
_chemical_formula_weight         928.10
_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
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc27qvnh
_audit_creation_date             2021-04-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-04-14 deposited with the CCDC.	2021-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                108.536(3)
_cell_angle_beta                 97.069(3)
_cell_angle_gamma                96.610(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1211(11)
_cell_length_b                   11.5033(12)
_cell_length_c                   12.8650(14)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.663
_cell_measurement_theta_min      2.877
_cell_volume                     1390.3(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29650
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.676
_diffrn_reflns_theta_min         2.877
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.292
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1226 before and 0.0415 after correction.
The Ratio of minimum to maximum transmission is 0.6375.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.217
_exptl_crystal_description       block
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.104
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.0126(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         6451
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0170
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0156P)^2^+1.7613P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0408
_refine_ls_wR_factor_ref         0.0418
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5966
_reflns_number_total             6451
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ay01050f2.cif
_cod_data_source_block           zxy411-5
_cod_depositor_comments          'Adding full bibliography for 1564392.cif.'
_cod_database_code               1564392
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.664
_shelx_estimated_absorpt_t_min   0.318
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Sm2-H20A \\sim Sm2-H20B
 with sigma of 0.02
 Sm1-H14A \\sim Sm1-H14B
 with sigma of 0.02
 Sm1-H15A \\sim Sm1-H15B
 with sigma of 0.02
3.a Riding coordinates:
 O13(H13A,H13B), O00O(H00A,H00B), O21(H21A,H21B)
3.b Free rotating group:
 O25(H25A,H25B), O20(H20A,H20B), O15(H15A,H15B), O14(H14A,H14B), O24(H24A,
 H24B), O22(H22A,H22B), O23(H23A,H23B)
3.c Rotating group:
 O16(H16A,H16B), O17(H17A,H17B), O19(H19A,H19B), O18(H18A,H18B)
3.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C14(H14), C6(H6)
;
_shelx_res_checksum              33513
_olex2_submission_special_instructions 'No special instructions were received'