Isotypic lanthanide-organic frameworks and scintillating films with colour-tunable X-ray radioluminescence for imaging applications.
Gu, Qi; Wang, Wenqian; Lu, Hao; Chen, Xi; Wang, Shuaihua; Wu, Shaofan; Dalton transactions (Cambridge, England : 2003) 51 (2021) 257–263; doi:10.1039/d1dt03059k

data_7708924
_publ_section_title
;
 Isotypic lanthanide-organic frameworks and scintillating films with
 colour-tunable X-ray radioluminescence for imaging applications.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              257
_journal_page_last               263
_journal_paper_doi               10.1039/d1dt03059k
_journal_volume                  51
_journal_year                    2021
_chemical_formula_moiety         'C42 H27 Eu N6 O6, H2 O'
_chemical_formula_sum            'C42 H29 Eu N6 O7'
_chemical_formula_weight         881.67
_chemical_name_common            '[Eu(bmb)3]H2O'
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-06-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-09-07 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.622(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.6275(11)
_cell_length_b                   22.0660(10)
_cell_length_c                   9.6033(4)
_cell_measurement_reflns_used    23360
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      56.4280
_cell_measurement_theta_min      2.7790
_cell_volume                     3723.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.986
_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     21.00 107.00   0.50    0.12    --   63.75-125.00 -90.00  172
  2  \w     20.00 111.00   0.50    0.12    --   63.75-125.00  60.00  182
  3  \w     24.00  92.00   0.50    0.12    --   63.75 -89.00  35.00  136
  4  \w     -8.00  43.00   0.50    0.12    --   63.75 -38.00-150.00  102
  5  \w     48.00 125.00   0.50    0.12    --   63.75  57.00-180.00  154
  6  \w     83.00 118.00   0.50    0.12    --   63.75  89.00 150.00   70
  7  \w   -133.00-107.00   0.50    0.12    --  -66.87 -89.00  35.00   52
  8  \w   -137.00 -88.00   0.50    0.12    --  -66.87 -99.00 -60.00   98
  9  \w    -31.00  -4.00   0.50    0.05    --   -1.56 -89.00  35.00   54
 10  \w      3.00  28.00   0.50    0.05    --   -1.56 -89.00  35.00   50
 11  \w    -26.00   9.00   0.50    0.12    --  -66.87  19.00  60.00   70
 12  \w    -50.00  -9.00   0.50    0.12    --  -66.87  57.00  90.00   82
 13  \w    -66.00   5.00   0.50    0.12    --  -66.87  77.00 -30.00  142
 14  \w     12.00  70.00   0.50    0.05    --   -1.56  77.00-180.00  116
 15  \w    -22.00   4.00   0.50    0.12    --  -66.87  57.00-120.00   52
 16  \w     34.00  63.00   0.50    0.05    --   -1.56  38.00 -60.00   58
 17  \w    -26.00   9.00   0.50    0.12    --  -66.87  19.00 -30.00   70
 18  \w    -65.00  -2.00   0.50    0.12    --  -66.87  57.00 -30.00  126
 19  \w    -26.00  -1.00   0.50    0.12    --  -66.87  19.00  90.00   50
 20  \w    -18.00   8.00   0.50    0.12    --  -66.87  19.00 120.00   52
 21  \w    -52.00   6.00   0.50    0.12    --  -66.87  57.00 150.00  116
 22  \w    -65.00   4.00   0.50    0.12    --  -66.87  57.00 120.00  138
 23  \w    -33.00  -7.00   0.50    0.12    --  -66.87  89.00 150.00   52
 24  \w    -80.00 -54.00   0.50    0.12    --  -66.87  89.00 150.00   52
 25  \w   -110.00 -24.00   0.50    0.12    --  -66.87 125.00 150.00  172
 26  \w    -31.00  18.00   0.50    0.05    --   -1.56  89.00 150.00   98
 27  \w    -82.00 -33.00   0.50    0.12    --  -66.87 125.00-120.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0757515000
_diffrn_orient_matrix_UB_12      0.0037592000
_diffrn_orient_matrix_UB_13      0.0025084000
_diffrn_orient_matrix_UB_21      -0.0011395000
_diffrn_orient_matrix_UB_22      -0.0550672000
_diffrn_orient_matrix_UB_23      0.0585643000
_diffrn_orient_matrix_UB_31      0.0087912000
_diffrn_orient_matrix_UB_32      0.0252623000
_diffrn_orient_matrix_UB_33      0.1269100000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            47746
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         56.496
_diffrn_reflns_theta_min         2.186
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    9.114
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (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    1.573
_exptl_crystal_description       block
_exptl_crystal_F_000             1768
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: H2O'
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.00040(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         7387
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0497P)^2^+1.4737P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0883
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6094
_reflns_number_total             7387
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03059k2.cif
_cod_data_source_block           LnOF-2
_cod_depositor_comments
'Adding full bibliography for 7708923--7708924.cif.'
_cod_database_code               7708924
_shelx_shelxl_version_number     2018/1
_diffrn_oxdiff_digest_frames
;
018a5b2230250feb1a16405777227e68b500039e8ba
;
_diffrn_oxdiff_digest_hkl
;
0180f28bd440e492b95c893ed72aea9852a6dc
;
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     53.78
_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
 O56-H56A = O56-H56B
 0.85 with sigma of 0.02
 H56A-H56B
 1.34 with sigma of 0.04
3.a Aromatic/amide H refined with riding coordinates:
 C37(H37), C27(H27), C31(H31), C15(H15), C40(H40), C44(H44), C36(H36),
 C42(H42), C29(H29), C11(H11), C35(H35), C28(H28), C34(H34), C41(H41), C46(H46),
  C8(H8), C7(H7), C6(H6), C49(H49), C2(H2), C13(H13), C5(H5), C12(H12),
 C55(H55), C51(H51), C52(H52), C50(H50)
;
_shelx_res_checksum              38023
_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 1.877
_oxdiff_exptl_absorpt_empirical_full_min 0.433