Taking lanthanides out of isolation: tuning the optical properties of metal‒organic frameworks
Anderson, Samantha L.; Tiana, Davide; Ireland, Christopher P.; Capano, Gloria; Fumanal, Maria; Gładysiak, Andrzej; Kampouri, Stavroula; Rahmanudin, Aiman; Guijarro, Néstor; Sivula, Kevin; Stylianou, Kyriakos C.; Smit, Berend; Chemical Science 11 (2020) 4164–4170; doi:10.1039/D0SC00740D

data_1557636
_publ_section_title
;
 Taking lanthanides out of isolation: tuning the optical properties of
 metal--organic frameworks
;
_journal_issue                   16
_journal_name_full               'Chemical Science'
_journal_page_first              4164
_journal_page_last               4170
_journal_paper_doi               10.1039/D0SC00740D
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C18 H20 N2 O11 Tb, C3 H7 N O'
_chemical_formula_sum            'C21 H27 N3 O12 Tb'
_chemical_formula_weight         672.37
_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             2016-04-26
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                104.610(5)
_cell_angle_beta                 107.840(4)
_cell_angle_gamma                97.204(4)
_cell_formula_units_Z            2
_cell_length_a                   10.4608(8)
_cell_length_b                   10.9006(10)
_cell_length_c                   12.5293(10)
_cell_measurement_reflns_used    9775
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      36.459
_cell_measurement_theta_min      2.918
_cell_volume                     1283.78(19)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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      149.72
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_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       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            38205
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.322
_diffrn_reflns_theta_min         2.920
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.821
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_correction_T_min  0.6344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1357 before and 0.0536 after correction.
The Ratio of minimum to maximum transmission is 0.8488.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_description       prism
_exptl_crystal_F_000             670
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.059
_refine_diff_density_max         0.701
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         6365
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0180
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0186P)^2^+0.8886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0421
_refine_ls_wR_factor_ref         0.0433
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5942
_reflns_number_total             6365
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc00740d3.cif
_cod_data_source_block           sion1h2o_2
_cod_depositor_comments
;Adding full bibliography for 1557636--1557637.cif.

 Adding full bibliography for 1557636--1557637.cif.
;
_cod_database_code               1557636
_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, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O1B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.02
3. Others
 Sof(C1B)=Sof(H1BA)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(H2BC)=Sof(C3B)=Sof(H3BA)=
 Sof(H3BB)=Sof(H3BC)=1-FVAR(1)
 Sof(C1A)=Sof(H1AA)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C3A)=Sof(H3AA)=
 Sof(H3AB)=Sof(H3AC)=FVAR(1)
 Sof(O1B)=Sof(H1B)=Sof(H12A)=1-FVAR(2)
 Sof(O1A)=Sof(H1A)=Sof(H14)=FVAR(2)
4.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C8(H8), C10(H10), C12(H12A), C13(H13), C14(H14), C1A(H1AA), C1B(H1BA)
4.b Tetrahedral OH refined with riding coordinates:
 O1B(H1B)
4.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C2A(H2AA,H2AB,H2AC), C3A(H3AA,H3AB,H3AC), C2B(H2BA,H2BB,H2BC), C3B(H3BA,
 H3BB,H3BC)
4.d Idealised tetrahedral OH refined as rotating group:
 O9(H9), O12(H12), O1A(H1A)
;
_shelx_res_checksum              97325
_shelx_hkl_checksum              71400
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'