Ultrastable Tb-Organic Framework as a Selective Sensor of Phenylglyoxylic Acid in Urine.
Jia, Peng; Gao, Liang; Zheng, Yan; Zheng, Xian; Wang, Chang; Yang, Chaolong; Li, Youbing; Zhao, Yanli; ACS applied materials & interfaces 13 (2021) 33546–33556; doi:10.1021/acsami.1c09202

data_4518867
_publ_section_title
;
 Ultrastable Tb-Organic Framework as a Selective Sensor of Phenylglyoxylic
 Acid in Urine.
;
_journal_issue                   28
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              33546
_journal_page_last               33556
_journal_paper_doi               10.1021/acsami.1c09202
_journal_volume                  13
_journal_year                    2021
_chemical_absolute_configuration abs
_chemical_formula_sum            'C48 H18 N3 Na2 O31 P3 Tb2'
_chemical_formula_weight         1589.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 121.167(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.9560(7)
_cell_length_b                   21.4248(14)
_cell_length_c                   12.6214(6)
_cell_measurement_reflns_used    6064
_cell_measurement_temperature    103.(2)
_cell_measurement_theta_max      66.0652
_cell_measurement_theta_min      3.6793
_cell_volume                     3923.3(4)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      103.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Multilayer Mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1361
_diffrn_reflns_av_unetI/netI     0.0838
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            31744
_diffrn_reflns_theta_full        67.33
_diffrn_reflns_theta_max         67.33
_diffrn_reflns_theta_min         3.68
_diffrn_source                   'Incoatec Microfocus Source'
_diffrn_source_type              'Bruker Kappa Duo APEX2'
_exptl_absorpt_coefficient_mu    10.073
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.504
_refine_diff_density_min         -1.231
_refine_ls_abs_structure_details
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.028(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         6872
_refine_ls_number_restraints     591
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0790
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1332P)^2^+20.7373P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2103
_refine_ls_wR_factor_ref         0.2269
_reflns_number_gt                5350
_reflns_number_total             6872
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c09202_si_001.cif
_cod_data_source_block           zhao74s
_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/ACS/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 4518867.cif.
;
_cod_database_code               4518867
_shelx_res_checksum              43478
_shelx_hkl_checksum              91550
_shelx_fab_checksum              85480