Three isostructural hexanuclear lanthanide–organic frameworks for sensitive luminescence temperature sensing over a wide range
Xia, Tifeng; Cao, Wenqian; Guan, Lingling; Zhang, Jun; Jiang, Fudong; Yu, Libing; Wan, Yating; Dalton Transactions  (2022) –; doi:10.1039/D1DT04190H

data_7709784
_publ_section_title
;
 Three isostructural hexanuclear lanthanide--organic frameworks for
 sensitive luminescence temperature sensing over a wide range
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04190H
_journal_year                    2022
_chemical_formula_moiety
'C72 H39 Eu6 F8 N12 O25.5, 0.667(H9 O3), [+ solvents]'
_chemical_formula_sum            'C72 H45 Eu6 F8 N12 O27.5'
_chemical_formula_weight         2581.96
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-01-13
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-02-28 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.498(6)
_cell_length_b                   27.498(6)
_cell_length_c                   27.498(6)
_cell_measurement_reflns_used    9469
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.36
_cell_volume                     20792(8)
_computing_cell_refinement
;
SAINT V8.40B (Bruker, 2019)
;
_computing_data_collection       'Bruker BIS V6.2.1'
_computing_data_reduction
;
SAINT V8.40B (Bruker, 2019)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON 100'
_diffrn_measurement_method       '\w and \f shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            21440
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         2.457
_diffrn_source                   TXS
_diffrn_source_type              'Rotaing Anode'
_exptl_absorpt_coefficient_mu    1.824
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    0.825
_exptl_crystal_description       block
_exptl_crystal_F_000             4924
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         1231
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.254
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0259
_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^)+(0.0443P)^2^+108.8968P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0744
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1147
_reflns_number_total             1231
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt04190h2.cif
_cod_data_source_block           20161113sh1_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' 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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        20792(15)
_cod_original_formula_sum        'C72 H45 Eu6 F8 N12 O27.50'
_cod_database_code               7709784
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.839
_shelx_estimated_absorpt_t_min   0.811
_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 O(H,H) groups, All O(H,H,H) groups
2. Shared sites
{C4, N1}
3. Restrained distances
 H4A-O4 = O4-H4B
 0.87 with sigma of 0.02
 H4A-H4B
 1.371 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
O1 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
Uanis(O2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim
Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.007 and sigma
for terminal atoms of 0.014
Uanis(C4) = Uanis(N1)
5. Others
 Fixed Sof: O2(0.03125) H2A(0.03125) H2B(0.03125) N1(0.25) H3A(0.25) H3B(0.25)
 C4(0.25) H4(0.25) O3(0.02083) H3C(0.02083) H3E(0.02083) H3D(0.02083)
 O4(0.02083) H4A(0.02083) H4B(0.02083) H4C(0.02083)
6.a Riding coordinates:
 O2(H2A,H2B), O3(H3C,H3E,H3D), O4(H4A,H4B,H4C)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3A), C3(H3B), C4(H4)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              42876
_shelx_hkl_checksum              91784
_shelx_fab_checksum              85668
_platon_squeeze_special_details
;
A solvent mask was calculated and 2239 electrons were 
found in a volume of 14462\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
48[H2O] per Asymmetric Unit 
which account for 1920 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'