Ratiometric Luminescent Sensing of Biomarker for Sugar Consumption in Aqueous Medium by Cu(II) Coordination Polymer
Somnath, Somnath; Ahmad, Musheer; Siddiqui, Kafeel Ahmad; Dalton Transactions  (2023) –; doi:10.1039/D3DT00022B

data_7712345
_publ_section_title
;
 Ratiometric Luminescent Sensing of Biomarker for Sugar Consumption in
 Aqueous Medium by Cu(II) Coordination Polymer
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00022B
_journal_year                    2023
_chemical_formula_moiety         'C26 H32 Cu N4 O8'
_chemical_formula_sum            'C26 H32 Cu N4 O8'
_chemical_formula_weight         592.11
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-04-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-01-02 deposited with the CCDC.	2023-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                92.125(5)
_cell_angle_beta                 93.821(6)
_cell_angle_gamma                118.349(6)
_cell_formula_units_Z            1
_cell_length_a                   8.4173(5)
_cell_length_b                   8.4366(5)
_cell_length_c                   10.5472(7)
_cell_measurement_reflns_used    6516
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.6350
_cell_measurement_theta_min      2.7350
_cell_volume                     655.68(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9996
_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    -26.00  10.00   0.50    9.51    --   10.08 -37.00   0.00   72
  2  \w     -6.00  24.00   0.50    9.51    --  -11.09 -99.00  30.00   60
  3  \w     12.00  61.00   0.50    9.51    --   10.08-125.00   0.00   98
  4  \w     14.00  63.00   0.50    9.51    --   10.08-129.00 -22.00   98
  5  \w     12.00  61.00   0.50    9.51    --   10.08-125.00 -60.00   98
  6  \w     16.00  60.00   0.50    9.51    --   10.08-125.00-150.00   88
  7  \w    -13.00  16.00   0.50    9.51    --  -11.09 -99.00-120.00   58
  8  \w    -15.00  10.00   0.50    9.51    --  -11.09 -57.00 -90.00   50
  9  \w    -21.00  21.00   0.50    9.51    --  -11.09 -99.00 -30.00   84
 10  \w     12.00  61.00   0.50    9.51    --   10.08-125.00  60.00   98
 11  \w     20.00  70.00   0.50    9.51    --   10.08-140.00 163.00  100
 12  \w     -5.00  65.00   0.50    9.51    --   10.08  37.00-120.00  140
 13  \w     -1.00  35.00   0.50    9.51    --   10.08  37.00-150.00   72
 14  \w    -11.00  78.00   0.50    9.51    --   10.08  57.00-120.00  178
 15  \w    -11.00  78.00   0.50    9.51    --   10.08  57.00   0.00  178
 16  \w    -31.00   4.00   0.50    9.51    --  -11.09 -19.00-150.00   70
 17  \w    -55.00 -10.00   0.50    9.51    --   10.08 -19.00 -90.00   90
 18  \w    -55.00   9.00   0.50    9.51    --   10.08 -37.00 -30.00  128
 19  \w    -57.00  30.00   0.50    9.51    --   10.08 -57.00  90.00  174
 20  \w     12.00  61.00   0.50    9.51    --   10.08-125.00 120.00   98
 21  \w    -22.00  17.00   0.50    9.51    --  -11.09 -99.00 150.00   78
 22  \w    -48.00   1.00   0.50    9.51    --  -11.09 -19.00 120.00   98
 23  \w    -62.00   5.00   0.50    9.51    --   10.08 -19.00  90.00  134
 24  \w    -74.00  -9.00   0.50    9.51    --  -11.09 -37.00   0.00  130
 25  \w    -79.00 -43.00   0.50    9.51    --  -11.09 -57.00 -90.00   72
 26  \w    -81.00 -37.00   0.50    9.51    --  -11.09 -19.00-150.00   88
 27  \w    -13.00  13.00   0.50    9.51    --  -11.09 -99.00-180.00   52
 28  \w    -83.00 -52.00   0.50    9.51    --  -11.09 -19.00 120.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0281117000
_diffrn_orient_matrix_UB_12      0.0056008000
_diffrn_orient_matrix_UB_13      0.0656716000
_diffrn_orient_matrix_UB_21      -0.0832517000
_diffrn_orient_matrix_UB_22      -0.0062336000
_diffrn_orient_matrix_UB_23      0.0158655000
_diffrn_orient_matrix_UB_31      -0.0391388000
_diffrn_orient_matrix_UB_32      -0.0954575000
_diffrn_orient_matrix_UB_33      -0.0024933000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0922
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15059
_diffrn_reflns_theta_full        25.4999
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.94
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.4994
_exptl_crystal_description       needle
_exptl_crystal_F_000             309.4905
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.9457
_refine_diff_density_min         -1.1300
_refine_diff_density_rms         0.2956
_refine_ls_d_res_high            0.8255
_refine_ls_d_res_low             10.4915
_refine_ls_goodness_of_fit_ref   1.0425
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    27
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0425
_refine_ls_R_factor_all          0.1501
_refine_ls_R_factor_gt           0.1362
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1683P)^2^+16.5779P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4106
_refine_ls_wR_factor_ref         0.4186
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              10
_reflns_limit_k_min              -10
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                2035
_reflns_number_total             2447
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3dt00022b2.cif
_cod_data_source_block           WW-31
_cod_original_cell_volume        655.69(8)
_cod_database_code               7712345
_chemical_oxdiff_formula         'C24 H28 Cu1 N4 O10 '
_diffrn_oxdiff_digest_frames
;
013bd807fb85193eae458cd2d403916b00007228f16
;
_diffrn_oxdiff_digest_hkl
;
01050ad00f324fa2bde4a72906b7745785e600
;
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4a,H4b), C2(H2a,H2b), C3(H3a,H3b), C10(H10a,H10b), C5(H5a,H5b)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C12(H12), C9(H9), C8(H8), C13(H13)
2.c Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_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 1.599
_oxdiff_exptl_absorpt_empirical_full_min 0.666