Luminescence thermometry based on one-dimensional benzoato-bridged coordination polymers containing lanthanide ions.
Topor, Alexandru; Avram, Daniel; Dascalu, Radu; Maxim, Catalin; Tiseanu, Carmen; Andruh, Marius; Dalton transactions (Cambridge, England : 2003) 50 (2021) 9881–9890; doi:10.1039/d1dt01550h

data_7707714
_publ_section_title
;
 Luminescence thermometry based on one-dimensional benzoato-bridged
 coordination polymers containing lanthanide ions.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9881
_journal_page_last               9890
_journal_paper_doi               10.1039/d1dt01550h
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C46 H46 O16 Tb2, C12 H24 O6'
_chemical_formula_sum            'C58 H70 O22 Tb2'
_chemical_formula_weight         1436.98
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2021-04-16
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.10.09 svn.r3662 for Rigaku Oxford Diffraction, GUI svn.r5959)
;
_audit_update_record
;
2021-06-10 deposited with the CCDC.	2021-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                107.133(2)
_cell_angle_beta                 102.977(2)
_cell_angle_gamma                102.315(2)
_cell_formula_units_Z            1
_cell_length_a                   9.8516(2)
_cell_length_b                   12.2547(3)
_cell_length_c                   13.9649(3)
_cell_measurement_reflns_used    8220
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1570
_cell_measurement_theta_min      2.2920
_cell_volume                     1497.64(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.772
_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    -17.00  48.00   0.50    1.46    --   -4.71  37.00 -60.00  130
  2  \w     -9.00  68.00   0.50    1.46    --    5.49  57.00-150.00  154
  3  \w    -17.00  55.00   0.50    1.46    --   -4.71  37.00-180.00  144
  4  \w    -57.00   7.00   0.50    1.46    --   -4.71 -37.00 -30.00  128
  5  \w    -23.00   2.00   0.50    1.46    --   -4.71 -99.00  60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0008330000
_diffrn_orient_matrix_UB_12      0.0301425000
_diffrn_orient_matrix_UB_13      0.0520741000
_diffrn_orient_matrix_UB_21      0.0214864000
_diffrn_orient_matrix_UB_22      -0.0453878000
_diffrn_orient_matrix_UB_23      0.0156605000
_diffrn_orient_matrix_UB_31      0.0744108000
_diffrn_orient_matrix_UB_32      0.0326008000
_diffrn_orient_matrix_UB_33      0.0127945000
_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  0.0483
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.772
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16368
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.772
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.802
_diffrn_reflns_theta_min         1.947
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.419
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.74a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_description       prism
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.068
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         7234
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0319P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0810
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6488
_reflns_number_total             7234
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01550h2.cif
_cod_data_source_block           crystal1
_cod_depositor_comments
'Adding full bibliography for 7707713--7707714.cif.'
_cod_original_cell_volume        1497.64(6)
_cod_database_code               7707714
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C12 H10 O12 Tb1'
_reflns_odcompleteness_completeness 98.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O10-H10
 0.85 with sigma of 0.01
 Tb1-H10
 3.072353 with sigma of 0.02
 C7-H10
 1.897786 with sigma of 0.02
3.a Rotating group:
 O1W(H1WA,H1WB)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C6(H6A,H6B), C1(H1A,H1B), C5(H5A,H5B), C4(H4A,H4B), C2(H2A,H2B),
 C3(H3A,H3B)
3.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C29(H29), C15(H15), C22(H22), C11(H11), C27(H27), C18(H18),
 C28(H28), C26(H26), C20(H20), C21(H21), C13(H13), C19(H19), C14(H14), C12(H12)
3.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_shelx_res_checksum              88749
_shelx_hkl_checksum              10569
_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 1.272
_oxdiff_exptl_absorpt_empirical_full_min 0.744