Functional construction of a water-stable Tb-coordination polymer luminescent sensor for highly selective detection of picric acid in an aquatic environment
Liu, Wei; Liu, Chengdong; Chen, Chunyang; Huang, Xin; Liu, Weisheng; Dalton Transactions  (2019) –; doi:10.1039/C9DT04153B

data_7701960
_publ_section_title
;
 Functional construction of a water-stable Tb-coordination polymer
 luminescent sensor for highly selective detection of picric acid in an
 aquatic environment
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT04153B
_journal_year                    2019
_chemical_formula_moiety         'C17 H14 N2 O12 Tb'
_chemical_formula_sum            'C17 H14 N2 O12 Tb'
_chemical_formula_weight         597.22
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2019-03-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-03-29 deposited with the CCDC.	2019-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.674(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.354(3)
_cell_length_b                   17.052(2)
_cell_length_c                   16.986(2)
_cell_measurement_reflns_used    7850
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.31
_cell_measurement_theta_min      4.22
_cell_volume                     3612.3(11)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      149.97
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11668
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.173
_diffrn_reflns_theta_min         4.213
_exptl_absorpt_coefficient_mu    19.984
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1117 before and 0.0586 after correction.
The Ratio of minimum to maximum transmission is 0.5406.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    2.196
_exptl_crystal_description       block
_exptl_crystal_F_000             2328
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         3300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0309
_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^)+(0.0423P)^2^+17.3327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0835
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3103
_reflns_number_total             3300
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04153b2.cif
_cod_data_source_block           20181120_liuwei_chontb_0m
_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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3612.2(11)
_cod_database_code               7701960
_shelx_shelxl_version_number     2018/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O8(H8A,H8B), O9(H9A,H9B), O7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C26(H26), N14(H14), C20(H20), N23(H23), C29(H29), C23(H23A), C18(H18), C15(H15)
;
_shelx_res_checksum              99386
_olex2_submission_special_instructions 'No special instructions were received'