Multi-functional lanthanide-CPs based on tricarboxylphenyl terpyridyl ligand as ratiometric luminescent thermometer and highly sensitive ion sensor with turn on/off effect.
Feng, Xun; Shang, Yapei; Zhang, Heng; Liu, Xinfang; Wang, Xinyi; Chen, Nan; Wang, Liya; Li, Zhongjun; Dalton transactions (Cambridge, England : 2003) 49 (2020) 4741–4750; doi:10.1039/d0dt00310g

data_7704282
_publ_section_title
;
 Multi-functional lanthanide-CPs based on tricarboxylphenyl terpyridyl
 ligand as ratiometric luminescent thermometer and highly sensitive ion
 sensor with turn on/off effect.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4741
_journal_page_last               4750
_journal_paper_doi               10.1039/d0dt00310g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C24 H16 Dy N3 O8'
_chemical_formula_sum            'C24 H16 Dy N3 O8'
_chemical_formula_weight         636.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-06-11
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2019-06-11 deposited with the CCDC.	2020-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.091(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6979(5)
_cell_length_b                   12.2441(6)
_cell_length_c                   18.0543(8)
_cell_measurement_reflns_used    4145
_cell_measurement_theta_max      27.1010
_cell_measurement_theta_min      3.7760
_cell_volume                     2355.53(19)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.8408
_diffrn_measured_fraction_theta_max 0.8408
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -79.00  -2.00   1.00   22.00    --  -13.80 -57.00-150.00   77
  2  \w    -19.00   6.00   1.00   22.00    --  -13.80 -99.00  60.00   25
  3  \w     36.00  71.00   1.00   22.00    --   14.82 178.00 -60.00   35
  4  \w     -3.00  84.00   1.00   22.00    --   14.82  38.00   0.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0146726000
_diffrn_orient_matrix_UB_12      0.0162549000
_diffrn_orient_matrix_UB_13      -0.0375033000
_diffrn_orient_matrix_UB_21      -0.0648512000
_diffrn_orient_matrix_UB_22      -0.0062509000
_diffrn_orient_matrix_UB_23      0.0043172000
_diffrn_orient_matrix_UB_31      -0.0030207000
_diffrn_orient_matrix_UB_32      0.0552183000
_diffrn_orient_matrix_UB_33      0.0115226000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11078
_diffrn_reflns_theta_full        28.4197
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         3.28
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.227
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.7958
_exptl_crystal_description       needle
_exptl_crystal_F_000             1244.2481
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.6267
_refine_diff_density_min         -2.0117
_refine_diff_density_rms         0.3055
_refine_ls_d_res_high            0.7467
_refine_ls_d_res_low             6.2024
_refine_ls_goodness_of_fit_ref   1.0030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     330
_refine_ls_number_reflns         4984
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.0028
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.3931
_refine_ls_shift/su_mean         0.0113
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0598P)^2^+14.8264P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1380
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                3813
_reflns_number_total             4984
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0dt00310g2.cif
_cod_data_source_block           l71-dy_sq
_cod_database_code               7704282
_chemical_oxdiff_formula         'C H N O Dy'
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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
 O2A-C7 \\sim O2-C7
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O2A) = Uanis(O2)
4. Others
 Sof(O2)=1-FVAR(1)
 Sof(O2A)=FVAR(1)
5.a Rotating group:
 O7(H7a,H7b), O8(H8a,H8b)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C11(H11), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21), C23(H23), C24(H24)
;
_olex2_date_sample_data_collection 2018-12-17
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.458
_oxdiff_exptl_absorpt_empirical_full_min 0.796