Multifunctional cobalt metal–organic framework luminescent probe for the efficient sensing of Cr2O72−, MnO4− and nucleobases
Ladhi, Ritu; Rani, Deepika; Singh, Monika; New Journal of Chemistry 47 (2023) 9714–9720; doi:10.1039/D3NJ00719G

data_7062465
_publ_section_title
;
 Multifunctional cobalt metal--organic framework luminescent probe for the
 efficient sensing of Cr2O72&#x2212;, MnO4&#x2212; and nucleobases
;
_journal_issue                   20
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9714
_journal_page_last               9720
_journal_paper_doi               10.1039/D3NJ00719G
_journal_volume                  47
_journal_year                    2023
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C12 H10 Co N2 O4'
_chemical_formula_sum            'C12 H10 Co N2 O4'
_chemical_formula_weight         305.15
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_symmetry_Int_Tables_number      92
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-08-24 deposited with the CCDC.	2023-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9826(3)
_cell_length_b                   7.9826(3)
_cell_length_c                   17.5851(9)
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.80
_cell_volume                     1120.56(8)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9892
_diffrn_measured_fraction_theta_max 0.9904
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.9892
_diffrn_reflns_Laue_measured_fraction_max 0.9904
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15106
_diffrn_reflns_point_group_measured_fraction_full 0.9931
_diffrn_reflns_point_group_measured_fraction_max 0.9939
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.80
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.543
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5498
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1810 before and 0.0831 after correction.
The Ratio of minimum to maximum transmission is 0.7376.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_description       blocks
_exptl_crystal_F_000             620.0
_refine_diff_density_max         0.2019
_refine_diff_density_min         -0.1741
_refine_diff_density_rms         0.0370
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.037(16)
_refine_ls_d_res_high            0.8001
_refine_ls_d_res_low             7.2687
_refine_ls_goodness_of_fit_ref   1.0626
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    8
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0626
_refine_ls_R_factor_all          0.0151
_refine_ls_R_factor_gt           0.0147
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0107P)^2^+0.2109P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0381
_refine_ls_wR_factor_ref         0.0385
_reflns_Friedel_coverage         1.000
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              9
_reflns_limit_k_min              -9
_reflns_limit_l_max              21
_reflns_limit_l_min              -21
_reflns_number_gt                1116
_reflns_number_total             1137
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3nj00719g2.cif
_cod_data_source_block           DEEPIKA_RL51_0m
_cod_depositor_comments          'Adding full bibliography for 7062465.cif.'
_cod_original_sg_symbol_Hall     ' P 4abw 2nw'
_cod_database_code               7062465
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C006(H006), C007(H007), C009(H009), C00A(H00A)
;