Turn-on and blue-shift fluorescence sensor toward l-histidine based on stable CdII metal–organic framework with tetranuclear cluster units
Li, Jing; Yao, Shu-Li; Zheng, Teng-Fei; Xu, Hui; Li, Jin-Yan; Peng, Yan; Chen, Jing-Lin; Liu, Sui-Jun; Wen, He-Rui; Dalton Transactions  (2022) –; doi:10.1039/D2DT00390B

data_7709851
_publ_section_title
;
 Turn-on and blue-shift fluorescence sensor toward l-histidine based on
 stable CdII metal--organic framework with tetranuclear cluster units
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00390B
_journal_year                    2022
_chemical_formula_moiety         'C50 H28 Cd2 N6 O8 S2, C3 H7 N O'
_chemical_formula_sum            'C53 H35 Cd2 N7 O9 S2'
_chemical_formula_weight         1202.80
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-11-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-01-13 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                104.1000(10)
_cell_angle_beta                 91.2710(10)
_cell_angle_gamma                97.8770(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9662(3)
_cell_length_b                   11.9668(4)
_cell_length_c                   18.1565(6)
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    291
_cell_measurement_theta_max      27.451
_cell_measurement_theta_min      3.067
_cell_volume                     2285.26(12)
_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    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      291.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0354
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34796
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.79
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_T_max  291
_exptl_absorpt_correction_T_min  291
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         10451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0206P)^2^+1.4966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0646
_reflns_number_gt                8018
_reflns_number_total             10451
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2dt00390b2.cif
_cod_data_source_block           JXUST-14
_cod_database_code               7709851
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C6(H6), C7(H7), C18(H18), C12(H12), C16(H16), C13(H13),
 C15(H15), C19(H19), C29(H29), C27(H27), C26(H26), C24(H24), C23(H23), C30(H30),
  C35(H35), C36(H36), C38(H38), C39(H39), C41(H41), C42(H42), C44(H44),
 C45(H45), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51)
2.b Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C53(H53A,H53B,H53C)
;
_olex2_submission_special_instructions 'No special instructions were received'