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_7123110
_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         'C24 H14 O22 S4 Zn4'
_chemical_formula_sum            'C24 H14 O22 S4 Zn4'
_chemical_formula_weight         1044.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           10
_space_group_name_Hall           '-P 2y'
_space_group_name_H-M_alt        'P 1 2/m 1'
_symmetry_space_group_name_Hall  '-P 2y'
_symmetry_space_group_name_H-M   'P 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-12-06
_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                90
_cell_angle_beta                 103.497(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.3588(12)
_cell_length_b                   15.763(2)
_cell_length_c                   15.6688(16)
_cell_measurement_reflns_used    2914
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2480
_cell_measurement_theta_min      3.1830
_cell_volume                     3448.5(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 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    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2116
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     38.00  93.00   1.00   52.10    --   18.94 178.00 -90.00   55
  2  \w    -30.00   6.00   1.00   52.10    --   18.94 -57.00 -30.00   36
  3  \w    -40.00  50.00   1.00   52.10    --  -19.25  57.00  60.00   90
  4  \w    -48.00   5.00   1.00   52.10    --  -19.25  77.00 -90.00   53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0498450000
_diffrn_orient_matrix_UB_12      0.0081200000
_diffrn_orient_matrix_UB_13      0.0138761000
_diffrn_orient_matrix_UB_21      -0.0067864000
_diffrn_orient_matrix_UB_22      0.0403458000
_diffrn_orient_matrix_UB_23      -0.0203956000
_diffrn_orient_matrix_UB_31      -0.0070962000
_diffrn_orient_matrix_UB_32      0.0180667000
_diffrn_orient_matrix_UB_33      0.0395200000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_av_unetI/netI     0.1621
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_number            6308
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.968
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.541
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.005
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_refine_diff_density_max         1.391
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         6308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1874
_refine_ls_R_factor_gt           0.1236
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3601
_refine_ls_wR_factor_ref         0.4000
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2520
_reflns_number_total             6308
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc01701a2.cif
_cod_data_source_block           p151130b
_cod_original_cell_volume        3448.6(7)
_cod_database_code               7123110
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'zn1 c1 o1 s1'
_chemical_oxdiff_usercomment     Zn-1
_exptl_absorpt_special_details   SADABS
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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. Others
 Fixed Sof: H00A(0.5) H00B(0.5) H2AA(0.5) H2AB(0.5) O1AA(0.5) H1AA(0.5)
 H1AB(0.5) O(0.5)
3.a Rotating group:
 O008(H00A,H00B), O2AA(H2AA,H2AB), O1AA(H1AA,H1AB)
3.b Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00S(H00S), C00U(H00U), C015(H015)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.091
_oxdiff_exptl_absorpt_empirical_full_min 0.455