Lanthanide MOF-based luminescent sensor arrays for the detection of castration-resistant prostate cancer curing drugs and biomarkers.
Wang, Xinrui; Gopalsamy, Karuppasamy; Clavier, Gilles; Maurin, Guillaume; Ding, Bin; Tissot, Antoine; Serre, Christian; Chemical science 15 (2024) 6488–6499; doi:10.1039/d3sc06899d

data_1571301
_publ_section_title
;
 Lanthanide MOF-based luminescent sensor arrays for the detection of
 castration-resistant prostate cancer curing drugs and biomarkers.
;
_journal_issue                   17
_journal_name_full               'Chemical science'
_journal_page_first              6488
_journal_page_last               6499
_journal_paper_doi               10.1039/d3sc06899d
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C48.75 H32.25 N9.25 O14 Tb2'
_chemical_formula_weight         1289.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2022-10-18 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.482(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.681(5)
_cell_length_b                   13.694(3)
_cell_length_c                   35.586(7)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.34
_cell_volume                     10832(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_unetI/netI     0.0951
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            26591
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         1.747
_exptl_absorpt_coefficient_mu    2.660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_meas      ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             5052
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.646
_exptl_transmission_factor_min   0.592
_platon_squeeze_details
; The unit cell contains 56 water molecules 
which have been treated as a diffuse contribution to 
the overall scattering without specific atom positions by SQUEEZE/PLATON. 
;
_refine_diff_density_max         7.185
_refine_diff_density_min         -8.169
_refine_diff_density_rms         0.403
_refine_ls_extinction_coef       0.00114(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         10884
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1329
_refine_ls_R_factor_gt           0.1254
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.1570P)^2^+1921.6084P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3347
_refine_ls_wR_factor_ref         0.3392
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9612
_reflns_number_total             10884
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc06899d2.cif
_cod_data_source_block           n200629b
_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.

data item '_exptl_crystal_density_meas' value 'NONE' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1571301--1571302.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1571301
_shelx_estimated_absorpt_t_min   0.592
_shelx_estimated_absorpt_t_max   0.646
_shelxl_version_number           2013-2
_shelx_res_checksum              741