Rapid and quantitative detection of the inflammatory marker neopterin based on a visible luminescent Zn(II)-Eu(III) nanocluster.
Zhao, Jinni; Leng, Xilong; Lin, Jiazhao; Yang, Xiaoping; Lv, Xiaoli; Huang, Xianfeng; Yang, Zhi; Schipper, Desmond; Chemical communications (Cambridge, England) 59 (2023) 5435–5438; doi:10.1039/d2cc06504e

data_7131532
_publ_section_title
;
 Rapid and quantitative detection of the inflammatory marker neopterin
 based on a visible luminescent Zn(II)-Eu(III) nanocluster.
;
_journal_issue                   36
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5435
_journal_page_last               5438
_journal_paper_doi               10.1039/d2cc06504e
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety
'C190 H280 Cl4 Eu26 F18 N4 O196 S2 Zn22, 8(H2 O)'
_chemical_formula_sum            'C190 H296 Cl4 Eu26 F18 N4 O204 S2 Zn22'
_chemical_formula_weight         11837.21
_chemical_name_systematic        ZnEu
_chemical_properties_physical    Heat-sensitive
_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   mixed
_audit_creation_date             2023-03-21
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6427)
;
_audit_update_record
;
2023-03-27 deposited with the CCDC.	2023-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                85.1870(10)
_cell_angle_beta                 85.3070(10)
_cell_angle_gamma                72.3620(10)
_cell_formula_units_Z            1
_cell_length_a                   19.8012(12)
_cell_length_b                   22.2405(13)
_cell_length_c                   25.7774(15)
_cell_measurement_reflns_used    18560
_cell_measurement_temperature    233
_cell_measurement_theta_max      30.1123
_cell_measurement_theta_min      1.2905
_cell_volume                     10761.2(11)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      233
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.1023
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_number            37557
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         0.963
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.045
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'DENZO and Scalepack (Otwinoski and Minor, 1997)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5596
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.699
_refine_diff_density_min         -1.407
_refine_diff_density_rms         0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2059
_refine_ls_number_reflns         37557
_refine_ls_number_restraints     5107
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0667
_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^)+(0.0945P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1725
_refine_ls_wR_factor_ref         0.1924
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20124
_reflns_number_total             37557
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc06504e2.cif
_cod_data_source_block           zneu
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7131532.cif.
;
_cod_database_code               7131532
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              2121
_shelx_hkl_checksum              90815
_shelx_fab_checksum              47789
_olex2_submission_special_instructions 'No special instructions were received'