Dual-emitting piezofluorochromic dye@MOF for white-light generation.
Li, Meiling; Ren, Guojian; Yang, Weiting; Yang, Yonghang; Yang, Weikang; Gao, Yan; Qiu, Pengfei; Pan, Qinhe; Chemical communications (Cambridge, England) 57 (2021) 1340–1343; doi:10.1039/d0cc06478e

data_7127699
_publ_section_title
;
 Dual-emitting piezofluorochromic dye@MOF for white-light generation.
;
_journal_issue                   11
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1340
_journal_page_last               1343
_journal_paper_doi               10.1039/d0cc06478e
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C64 H38 O22 Tb3'
_chemical_formula_sum            'C64 H38 O22 Tb3'
_chemical_formula_weight         1635.7
_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   geom
_audit_creation_date             2020-12-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-12-02 deposited with the CCDC.	2020-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                68.629(2)
_cell_angle_beta                 78.582(2)
_cell_angle_gamma                61.274(2)
_cell_formula_units_Z            1
_cell_length_a                   11.1251(4)
_cell_length_b                   11.5573(4)
_cell_length_c                   14.9248(5)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      74.92
_cell_measurement_theta_min      3.18
_cell_volume                     1566.48(10)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0991
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            55184
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.081
_diffrn_reflns_theta_min         3.181
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.017
_exptl_absorpt_correction_T_max  0.0872
_exptl_absorpt_correction_T_min  0.0078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1360 before and 0.0897 after correction.
The Ratio of minimum to maximum transmission is 0.0894.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            buff
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_description       block
_exptl_crystal_F_000             793
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.128
_refine_diff_density_min         -1.616
_refine_diff_density_rms         0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         6153
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0971
_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^)+(0.1862P)^2^+8.2596P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2691
_refine_ls_wR_factor_ref         0.2936
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4537
_reflns_number_total             6153
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc06478e2.cif
_cod_data_source_block           HNU-49
_cod_depositor_comments          'Adding full bibliography for 7127699.cif.'
_cod_database_code               7127699
_shelxl_version_number           2013-2
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O9-C01A
 1.22 with sigma of 0.02
 O3-C017
 1.28 with sigma of 0.02
 C017-C013
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Tb2 \\sim O4 \\sim O5: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3.8A
Tb1 \\sim O7 \\sim O8: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3.8A
Uanis(C01D) \\sim Ueq, Uanis(C01A) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O8)
\\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of 0.003 and sigma for terminal
atoms of 0.006
Uanis(C017) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4.a Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00H(H00H), C00L(H00L), C00N(H00N), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W),
 C00Y(H00Y), C00Z(H00Z), C012(H012), C014(H014)
4.b Idealised Me refined as rotating group:
 C01D(H01A,H01B,H01C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              86001
_shelx_hkl_checksum              71450
_shelx_fab_checksum              43449
_olex2_submission_special_instructions 'No special instructions were received'