A Metal-Organic Framework Based on a Nickel Bis(dithiolene) Connector: Synthesis, Crystal Structure, and Application as an Electrochemical Glucose Sensor.
Zhou, Yan; Hu, Qin; Yu, Fei; Ran, Guang-Ying; Wang, Hai-Ying; Shepherd, Nicholas D.; D'Alessandro, Deanna M; Kurmoo, Mohamedally; Zuo, Jing-Lin; Journal of the American Chemical Society 142 (2020) 20313–20317; doi:10.1021/jacs.0c09009

data_4135367
_publ_section_title
;
 A Metal-Organic Framework Based on a Nickel Bis(dithiolene) Connector:
 Synthesis, Crystal Structure, and Application as an Electrochemical
 Glucose Sensor.
;
_journal_issue                   48
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              20313
_journal_page_last               20317
_journal_paper_doi               10.1021/jacs.0c09009
_journal_volume                  142
_journal_year                    2020
_chemical_formula_sum            'C32 H22 Mn2 Ni O10 S4'
_chemical_formula_weight         863.32
_space_group_crystal_system      hexagonal
_space_group_IT_number           169
_space_group_name_Hall           'P 61'
_space_group_name_H-M_alt        'P 61'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   19.3198(9)
_cell_length_b                   19.3198(9)
_cell_length_c                   20.7955(13)
_cell_measurement_reflns_used    7713
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      49.22
_cell_measurement_theta_min      2.30
_cell_volume                     6722.1(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            38588
_diffrn_reflns_point_group_measured_fraction_full 0.839
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        52.977
_diffrn_reflns_theta_max         52.977
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_exptl_absorpt_coefficient_mu    6.784
_exptl_absorpt_correction_T_max  0.3012
_exptl_absorpt_correction_T_min  0.1754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       needle
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.253(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6637
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1149P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1688
_refine_ls_wR_factor_ref         0.1874
_reflns_Friedel_coverage         0.630
_reflns_Friedel_fraction_full    0.669
_reflns_Friedel_fraction_max     0.669
_reflns_number_gt                4719
_reflns_number_total             6637
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c09009_si_002.cif
_cod_data_source_block           '[Mn2{Ni(C2S2(C6H4COO)2)2}(H2O)2]'
_cod_depositor_comments          'Adding full bibliography for 4135367.cif.'
_cod_original_cell_volume        6722.1(8)
_cod_database_code               4135367
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.497
_shelx_estimated_absorpt_t_max   0.613
_shelx_res_checksum              31643
_shelx_hkl_checksum              33977
_shelx_fab_checksum              90330