Design of the Zn-MOF Biosensor via a Ligand “Lock” for the Recognition and Distinction of S-containing Amino Acids
Wu, Xiao-Qin; Liu, Yan; Feng, Pei-qi; Wei, Xuehong; Qiu, Xiao-Hang; Ma, Jian-Gong; Chemical Communications  (2019) –; doi:10.1039/C9CC01701A

data_7123111
_publ_section_title
;
 Design of the Zn-MOF Biosensor via a Ligand &#x201C;Lock&#x201D; for the
 Recognition and Distinction of S-containing Amino Acids
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC01701A
_journal_year                    2019
_chemical_formula_moiety         'C22 H15 N2 O11 S2 Zn2'
_chemical_formula_sum            'C22 H15 N2 O11 S2 Zn2'
_chemical_formula_weight         678.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2018-12-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-01-09 deposited with the CCDC.    2019-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                87.029(3)
_cell_angle_beta                 86.265(3)
_cell_angle_gamma                84.741(3)
_cell_formula_units_Z            2
_cell_length_a                   11.1191(10)
_cell_length_b                   11.1367(10)
_cell_length_c                   15.4541(14)
_cell_measurement_reflns_used    9792
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      3.03
_cell_volume                     1899.6(3)
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      290.08
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0310
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27064
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.005
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_min         2.906
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.415
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0595 before and 0.0525 after correction.
The Ratio of minimum to maximum transmission is 0.8906.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_description       block
_exptl_crystal_F_000             682
_refine_diff_density_max         4.108
_refine_diff_density_min         -1.185
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         6624
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0874
_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^)+(0.0918P)^2^+23.8315P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2294
_refine_ls_wR_factor_ref         0.2310
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6200
_reflns_number_total             6624
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc01701a2.cif
_cod_data_source_block           mo_161128b_0m
_cod_database_code               7123111
_shelx_shelxl_version_number     2014/7
_exptl_absorpt_special_details   SADABS
_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. Uiso/Uaniso restraints and constraints
Uanis(C18) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Rotating group:
 O9(H9A,H9B), O11(H11A,H11B)
3.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C25(H25), C29(H29), C31(H31), C37(H37), C38(H38), C40(H40),
 C44(H44), C53(H53), C54(H54), C57(H57)
;
_olex2_submission_special_instructions 'No special instructions were received'