Reversible metal-induced emission and chromaticity switching in isostructural Ln-MOFs.
Tong, Yue; Han, Xiao; Huang, Chao; Shao, Zhichao; Guo, Li'an; Wang, Yazhen; Ding, Jie; Hou, Hongwei; Dalton transactions (Cambridge, England : 2003) 45 (2016) 3702–3705; doi:10.1039/c6dt00067c

data_7038321
_publ_section_title
;
 Reversible metal-induced emission and chromaticity switching in
 isostructural Ln-MOFs.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3702
_journal_page_last               3705
_journal_paper_doi               10.1039/c6dt00067c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         '0.5(C160 H116.67 N8 O40 Tb6)'
_chemical_formula_sum            'C80 H58 N5 O20 Tb3'
_chemical_formula_weight         1886.07
_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   mixed
_audit_creation_date             2016-01-27
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-01-27 deposited with the CCDC.
2016-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.6320(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.3571(2)
_cell_length_b                   15.1847(2)
_cell_length_c                   18.2750(3)
_cell_measurement_reflns_used    7611
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.6160
_cell_measurement_theta_min      4.4680
_cell_volume                     3602.18(9)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16281
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.478
_diffrn_reflns_theta_min         3.830
_exptl_absorpt_coefficient_mu    14.848
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         2.343
_refine_diff_density_min         -2.398
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         7379
_refine_ls_number_restraints     1080
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0730
_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^)+(0.1180P)^2^+31.3660P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1939
_refine_ls_wR_factor_ref         0.2001
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6586
_reflns_number_total             7379
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt00067c2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038321.cif.
;
_cod_database_code               7038321
_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) groups, All O(H,H) groups
2. Restrained distances
 C7B-C6B = C7B-C2
 1.39 with sigma of 0.01
 Tb2B-O3B
 2.3 with sigma of 0.01
 C2AA-H1Ab
 0.93 with sigma of 0.01
 C23-H23a
 0.93 with sigma of 0.01
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(Tb2A) \\sim Ueq, Uanis(Tb2B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O3A) \\sim Ueq, Uanis(O3B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O7A) \\sim Ueq, Uanis(O7B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O5A) \\sim Ueq, Uanis(O5B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O2A) \\sim Ueq, Uanis(O2B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O1A) \\sim Ueq, Uanis(O1B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C7A) \\sim Ueq, Uanis(C7B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C6A) \\sim Ueq, Uanis(C6B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C5A) \\sim Ueq, Uanis(C5B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C22A) \\sim Ueq, Uanis(C22B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C21A) \\sim Ueq, Uanis(C21B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C20A) \\sim Ueq, Uanis(C20B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C19A) \\sim Ueq, Uanis(C19B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C18A) \\sim Ueq, Uanis(C18B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C17A) \\sim Ueq, Uanis(C17B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N2A) \\sim Ueq, Uanis(N2B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C15A) \\sim Ueq, Uanis(C15B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C14A) \\sim Ueq, Uanis(C14B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C13A) \\sim Ueq, Uanis(C13B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O3A) = Uanis(O3B)
Uanis(O7A) = Uanis(O7B)
Uanis(O5A) = Uanis(O5B)
Uanis(Tb2A) = Uanis(Tb2B)
Uanis(O2A) = Uanis(O2B)
Uanis(O1A) = Uanis(O1B)
Uanis(C7A) = Uanis(C7B)
Uanis(C6A) = Uanis(C6B)
Uanis(C5A) = Uanis(C5B)
Uanis(C22A) = Uanis(C22B)
Uanis(C21A) = Uanis(C21B)
Uanis(C20A) = Uanis(C20B)
Uanis(C19A) = Uanis(C19B)
Uanis(C18A) = Uanis(C18B)
Uanis(C17A) = Uanis(C17B)
Uanis(N2A) = Uanis(N2B)
Uanis(C15A) = Uanis(C15B)
Uanis(C14A) = Uanis(C14B)
Uanis(C13A) = Uanis(C13B)
5. Others
 Sof(H1Ab)=Sof(H23a)=Sof(O3B)=Sof(H3Ba)=Sof(H3Bb)=Sof(O1B)=Sof(O2B)=Sof(O5B)=
 Sof(O7B)=Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(C7B)=Sof(H7B)=Sof(C12B)=Sof(C13B)=
 Sof(H13B)=Sof(C14B)=Sof(C15B)=Sof(H15B)=Sof(N2B)=Sof(C17B)=Sof(H17B)=Sof(C18B)=
 Sof(C19B)=Sof(H19B)=Sof(C20B)=Sof(C21B)=Sof(C22B)=Sof(H22B)=1-FVAR(1)
 Sof(Tb2B)=0.5*(1-FVAR(2))
 Sof(Tb2A)=0.5*FVAR(2)
 Sof(H2AA)=Sof(H3AA)=Sof(H23)=Sof(O3A)=Sof(H3Ab)=Sof(H3Ac)=Sof(O1A)=Sof(O2A)=
 Sof(O5A)=Sof(O7A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(C7A)=Sof(H7A)=Sof(C12A)=
 Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(C15A)=Sof(H15A)=Sof(N2A)=Sof(C17A)=Sof(H17A)=
 Sof(C18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(C21A)=Sof(C22A)=Sof(H22A)=FVAR(1)
 Fixed Sof: O4(0.5) H4(0.5)
6.a Riding coordinates:
 O3A(H3Ab,H3Ac), O3B(H3Ba,H3Bb), O4(H4)
6.b Aromatic/amide H refined with riding coordinates:
 C1AA(H1AA), C2AA(H2AA), C3AA(H3AA), C9(H9), C10(H10), C23(H23), C24(H24),
 C25(H25), C26(H26), C29(H29), C30(H30), C33(H33), C35(H35), C36(H36), C37(H37),
  C5A(H5A), C7A(H7A), C13A(H13A), C15A(H15A), C17A(H17A), C19A(H19A),
 C22A(H22A), C5B(H5B), C7B(H7B), C13B(H13B), C15B(H15B), C17B(H17B), C19B(H19B),
  C22B(H22B)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'