Regulating luminescence thermal enhancement in negative thermal expansion metal-organic frameworks.
Chen, Liang; Cao, Yili; Ma, Rui; Cao, Hongmei; Chen, Xin; Lin, Kun; Li, Qiang; Deng, Jinxia; Liu, Chunyu; Wang, Yilin; Huang, Ling; Xing, Xianran; Chemical science 15 (2024) 3721–3729; doi:10.1039/d3sc06710f

data_1570960
_publ_section_title
;
 Regulating luminescence thermal enhancement in negative thermal expansion
 metal-organic frameworks.
;
_journal_issue                   10
_journal_name_full               'Chemical science'
_journal_page_first              3721
_journal_page_last               3729
_journal_paper_doi               10.1039/d3sc06710f
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C132 Eu12 O64'
_chemical_formula_sum            'C132 Eu12 O64'
_chemical_formula_weight         4432.84
_chemical_name_systematic        Eu-NDC-100K
_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_primary     direct
_audit_creation_date             2023-12-05
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-12-05 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.6408(6)
_cell_length_b                   21.6408(6)
_cell_length_c                   21.6408(6)
_cell_measurement_reflns_used    1572
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.4430
_cell_measurement_theta_min      2.6440
_cell_volume                     10134.9(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.975
_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    -90.00 -27.00   0.50    6.00    --  -17.50 -66.00 154.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0200265000
_diffrn_orient_matrix_UB_12      0.0113395000
_diffrn_orient_matrix_UB_13      0.0233527000
_diffrn_orient_matrix_UB_21      -0.0135940000
_diffrn_orient_matrix_UB_22      -0.0205363000
_diffrn_orient_matrix_UB_23      0.0216039000
_diffrn_orient_matrix_UB_31      0.0221055000
_diffrn_orient_matrix_UB_32      -0.0228916000
_diffrn_orient_matrix_UB_33      -0.0078650000
_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  0.0692
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3193
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.449
_diffrn_reflns_theta_min         2.662
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.718
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             4120
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.155
_refine_diff_density_min         -1.997
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         630
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0610P)^2^+329.5712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1220
_reflns_Friedel_coverage         0.000
_reflns_number_gt                537
_reflns_number_total             630
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc06710f2.cif
_cod_data_source_block           Eu-NDC_100K
_cod_depositor_comments
'Adding full bibliography for 1570952--1570966.cif.'
_cod_original_cell_volume        10134.9(8)
_cod_database_code               1570960
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.964
_shelx_estimated_absorpt_t_min   0.964
_olex2_refinement_description
;
1. Restrained distances
 C3-C4
 1.4 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
Uanis(C5) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C5, C4, C3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Fixed Sof: C3(0.5) C5(0.125) C4(0.25)
;
_smtbx_masks_void_probe_radius   1.4
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              63509
_shelx_fab_checksum              16974
_olex2_submission_original_sample_id 1
_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 1.200
_oxdiff_exptl_absorpt_empirical_full_min 0.918