A good-performance glucose sensor fabricated via rationally designing a new cobalt‒metal‒organic framework precursor
Han, Chao; Nie, Lei; Han, Xiao; Zhuang, Xiaoli; Zhang, Jingrui; Rui, Yulan; Meng, Wei; New Journal of Chemistry 44 (2020) 14896–14905; doi:10.1039/D0NJ03403G

data_7059871
_publ_section_title
;
 A good-performance glucose sensor fabricated via rationally designing a
 new cobalt--metal--organic framework precursor
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14896
_journal_page_last               14905
_journal_paper_doi               10.1039/D0NJ03403G
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C56 H44 Co N4 O14'
_chemical_formula_sum            'C56 H44 Co N4 O14'
_chemical_formula_weight         1055.88
_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
_audit_creation_date             2019-07-08
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_audit_update_record
;
2019-10-04 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                108.0670(10)
_cell_angle_beta                 99.6450(10)
_cell_angle_gamma                110.902(2)
_cell_formula_units_Z            1
_cell_length_a                   9.2988(5)
_cell_length_b                   11.3887(6)
_cell_length_c                   13.0510(7)
_cell_measurement_reflns_used    6708
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.587
_cell_measurement_theta_min      2.531
_cell_volume                     1165.73(11)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10432
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.588
_diffrn_reflns_theta_min         2.469
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1265 before and 0.0384 after correction.
The Ratio of minimum to maximum transmission is 0.9099.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       block
_exptl_crystal_F_000             547
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5334
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0358P)^2^+0.7136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0894
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4758
_reflns_number_total             5334
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj03403g2.cif
_cod_data_source_block           2_0m
_cod_depositor_comments          'Adding full bibliography for 7059871.cif.'
_cod_database_code               7059871
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C24(H24A,H24B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13), C16(H16), C20(H20),
 C21(H21), C22(H22), C23(H23), C26(H26), C27(H27)
2.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C)
2.d Idealised tetrahedral OH refined as rotating group:
 O4(H4), O6(H6)
;
_shelx_res_checksum              21349
_olex2_submission_special_instructions 'No special instructions were received'