A dye encapsulated terbium-based metal-organic framework for ratiometric temperature sensing.
Xia, Tifeng; Song, Tao; Cui, Yuanjing; Yang, Yu; Qian, Guodong; Dalton transactions (Cambridge, England : 2003) 45 (2016) 18689–18695; doi:10.1039/c6dt03674k

data_7041072
_publ_section_title
;
 A dye encapsulated terbium-based metal-organic framework for ratiometric
 temperature sensing.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18689
_journal_page_last               18695
_journal_paper_doi               10.1039/c6dt03674k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C48 H24 Dy2 N12 O12, 3(O)'
_chemical_formula_sum            'C48 H24 Dy2 N12 O15'
_chemical_formula_weight         1333.79
_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_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-10-25
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2016-10-28 deposited with the CCDC.
2016-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.380(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.162(4)
_cell_length_b                   21.924(2)
_cell_length_c                   14.955(2)
_cell_measurement_reflns_used    9553
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.33
_cell_volume                     9302(2)
_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      296.15
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            96312
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.035
_diffrn_reflns_theta_max         25.035
_diffrn_reflns_theta_min         1.680
_exptl_absorpt_coefficient_mu    1.638
_exptl_absorpt_correction_T_max  0.0046
_exptl_absorpt_correction_T_min  0.0002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1147 before and 0.0856 after correction.
The Ratio of minimum to maximum transmission is 0.0435.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.952
_exptl_crystal_description       block
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         8.324
_refine_diff_density_min         -4.497
_refine_diff_density_rms         0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         16156
_refine_ls_number_restraints     573
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.1216
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.3500P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3292
_refine_ls_wR_factor_ref         0.3669
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13589
_reflns_number_total             16156
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03674k2.cif
_cod_data_source_block           DyTATAB
_cod_depositor_comments          'Adding full bibliography for 7041072.cif.'
_cod_database_code               7041072
_shelx_estimated_absorpt_t_max   0.828
_shelx_estimated_absorpt_t_min   0.527
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C12(H12), C13(H13), C15(H15), C16(H16),
 C19(H19), C20(H20), C22(H22), C23(H23), C27(H27), C28(H28), C30(H30), C31(H31),
  C36(H36), C37(H37), C39(H39), C40(H40), C42(H42), C43(H43), C45(H45), C46(H46)
;
_shelx_fab_checksum              42005
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'