Halogen-engineered metal–organic frameworks enable high-performance electrochemical glucose sensing
Wang, Le; Li, Yong-Shuang; Wang, Meidi; Wu, Zhuo-Hao; Wu, Ya-Pan; Cao, Yu; Wu, Xue-Qian; Li, Dong-Sheng; New Journal of Chemistry 48 (2024) 1495–1501; doi:10.1039/D3NJ05053J

data_7062924
_publ_section_title
;
 Halogen-engineered metal--organic frameworks enable high-performance
 electrochemical glucose sensing
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1495
_journal_page_last               1501
_journal_paper_doi               10.1039/D3NJ05053J
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C9 H6 Cl2 N Ni0.5 O3'
_chemical_formula_sum            'C9 H6 Cl2 N Ni0.5 O3'
_chemical_formula_weight         276.40
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-06-19
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-09-15 deposited with the CCDC.	2023-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.43760(10)
_cell_length_b                   11.9779(3)
_cell_length_c                   22.9882(5)
_cell_measurement_reflns_used    2842
_cell_measurement_temperature    290.15
_cell_measurement_theta_max      74.0360
_cell_measurement_theta_min      3.8510
_cell_volume                     2047.95(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      290.15
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.964
_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     -7.00  54.00   0.50    4.14    --    0.00  38.00 -90.00  122
  2  \w     58.00  83.00   0.50    4.14    --    0.00  38.00 -90.00   50
  3  \w    -13.00  31.00   0.50    4.14    --    0.00 -82.00  60.00   88
  4  \w      7.00  98.00   0.50   16.57    --   95.80 -45.00   0.00  182
  5  \w     89.00 116.00   0.50   16.57    --   95.80  82.00-120.00   54
  6  \w    127.00 171.00   0.50   16.57    --   95.80  82.00-120.00   88
  7  \w      6.00  99.00   0.50   16.57    --   95.80 -61.00 -90.00  186
  8  \w     74.00  99.00   0.50   16.57    --   95.80 -45.00 150.00   50
  9  \w     41.00  68.00   0.50   16.57    --   95.80 -45.00 150.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0453460000
_diffrn_orient_matrix_UB_12      -0.1139528000
_diffrn_orient_matrix_UB_13      0.0272890000
_diffrn_orient_matrix_UB_21      -0.1395475000
_diffrn_orient_matrix_UB_22      -0.0212279000
_diffrn_orient_matrix_UB_23      -0.0482557000
_diffrn_orient_matrix_UB_31      0.1462792000
_diffrn_orient_matrix_UB_32      -0.0556793000
_diffrn_orient_matrix_UB_33      -0.0376432000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            5667
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.162
_diffrn_reflns_theta_min         3.846
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.546
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear bluish violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_preparation       Solvothermal
_exptl_crystal_recrystallization_method UNK
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0593P)^2^+1.0257P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1163
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1667
_reflns_number_total             2015
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj05053j2.cif
_cod_data_source_block           exp_4672
_cod_depositor_comments          'Adding full bibliography for 7062924.cif.'
_cod_original_formula_sum        'C9 H6 Cl2 N Ni0.50 O3'
_cod_database_code               7062924
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.561
_shelx_estimated_absorpt_t_min   0.244
_reflns_odcompleteness_completeness 99.11
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.a Rotating group:
 O1(H1a,H1b)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C1(H1), C2(H2)
;
_shelx_res_checksum              52245
_olex2_exptl_crystal_mounting_method GLASS
_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 3.870
_oxdiff_exptl_absorpt_empirical_full_min 0.187