A stable Zn-coordination polymer for the quantitative and selective detection of biomarker phenylglyoxylic acid in urine.
Wang, Rongqi; Wang, Ruxue; Chen, Zeqin; Li, Laiwen; Zong, Xinyu; Wang, Jing; Zong, Ziao; Analytical methods : advancing methods and applications 17 (2025) 4639–4645; doi:10.1039/d5ay00405e

data_1574616
_publ_section_title
;
 A stable Zn-coordination polymer for the quantitative and selective
 detection of biomarker phenylglyoxylic acid in urine.
;
_journal_issue                   22
_journal_name_full
'Analytical methods : advancing methods and applications'
_journal_page_first              4639
_journal_page_last               4645
_journal_paper_doi               10.1039/d5ay00405e
_journal_volume                  17
_journal_year                    2025
_chemical_formula_moiety         'C45 H30 N8 O4 Zn, 2(H2 O), C18 H14 N4'
_chemical_formula_sum            'C63 H48 N12 O6 Zn'
_chemical_formula_weight         1134.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-20
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-01-24 deposited with the CCDC.	2025-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.8540(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5187(4)
_cell_length_b                   20.2959(11)
_cell_length_c                   27.6279(14)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    249.00
_cell_measurement_theta_max      23.258
_cell_measurement_theta_min      2.447
_cell_volume                     5287.4(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      249.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1072
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            82499
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.739
_diffrn_reflns_theta_max         24.739
_diffrn_reflns_theta_min         2.007
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  0.7424
_exptl_absorpt_correction_T_min  0.7040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1109 before and 0.0731 after correction.
The Ratio of minimum to maximum transmission is 0.9483.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.00084(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         9028
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0433P)^2^+5.2646P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1264
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6207
_reflns_number_total             9028
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ay00405e2.cif
_cod_data_source_block           a_a
_cod_depositor_comments          'Adding full bibliography for 1574616.cif.'
_cod_database_code               1574616
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.949
_shelx_estimated_absorpt_t_min   0.901
_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. Restrained distances
 H5B-H6B
 2.5 with sigma of 0.02
 H5B-H6A
 2.8 with sigma of 0.01
3.a Free rotating group:
 O6(H6A,H6B), O5(H5A,H5B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C9(H9), C14(H14), C15(H15),
 C17(H17), C18(H18), C22(H22), C23(H23), C25(H25), C26(H26), C30(H30), C29(H29),
  C28(H28), C32(H32), C33(H33), C35(H35), C36(H36), C38(H38), C39(H39),
 C41(H41), C42(H42), C43(H43), C45(H45), C44(H44), C20(H20), C19(H19), C46(H46),
  C47(H47), C48(H48), C50(H50), C51(H51), C53(H53), C54(H54), C60(H60),
 C59(H59), C57(H57), C56(H56), C63(H63), C61(H61), C62(H62)
;
_olex2_submission_special_instructions 'No special instructions were received'