Lanthanide MOFs for Inducing Molecular Chirality of Achiral Stilbazolium with Strong Circularly Polarized Luminescence and Efficient Energy Transfer for Color Tuning
Zeng, Min; Ren, Ang; Wu, Wubin; Zhao, Yong Sheng; Zhan, Chuanlang; Yao, Jiannian; Chemical Science  (2020) –; doi:10.1039/D0SC02856H

data_1558782
_publ_section_title
;
 Lanthanide MOFs for Inducing Molecular Chirality of Achiral Stilbazolium
 with Strong Circularly Polarized Luminescence and Efficient Energy
 Transfer for Color Tuning
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC02856H
_journal_year                    2020
_chemical_formula_moiety         '0.25(C36 H20 O28 Tb4)'
_chemical_formula_sum            'C9 H5 O7 Tb'
_chemical_formula_weight         384.05
_space_group_crystal_system      tetragonal
_space_group_IT_number           95
_space_group_name_Hall           'P 4cw 2c'
_space_group_name_H-M_alt        'P 43 2 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-11-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-18 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2191(2)
_cell_length_b                   10.2191(2)
_cell_length_c                   14.3738(5)
_cell_measurement_reflns_used    4119
_cell_measurement_temperature    169.97(10)
_cell_measurement_theta_max      73.6750
_cell_measurement_theta_min      3.0040
_cell_volume                     1501.06(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.97(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.969
_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     11.00  91.00   0.50    0.13    --   46.95-117.00  78.00  160
  2  \w   -168.00 -86.00   0.50    0.53    --  -99.00 -45.00 150.00  164
  3  \w     82.00 169.00   0.50    0.53    --  103.25 117.00 166.00  174
  4  \w     32.00 116.00   0.50    0.53    --  103.25 -45.00 150.00  168
  5  \w   -119.00 -71.00   0.50    0.13    --  -46.95-125.00-120.00   96
  6  \w     34.00 119.00   0.50    0.13    --   46.95  45.00 -59.00  170
  7  \w   -168.00 -86.00   0.50    0.53    --  -99.00 -45.00   0.00  164
  8  \w     91.00 169.00   0.50    0.53    --  103.25  45.00-180.00  156
  9  \w     32.00  92.00   0.50    0.13    --   46.95  57.00  60.00  120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0626153000
_diffrn_orient_matrix_UB_12      0.1118369000
_diffrn_orient_matrix_UB_13      0.0563954000
_diffrn_orient_matrix_UB_21      -0.0564280000
_diffrn_orient_matrix_UB_22      0.0584394000
_diffrn_orient_matrix_UB_23      -0.0902703000
_diffrn_orient_matrix_UB_31      -0.1250730000
_diffrn_orient_matrix_UB_32      -0.0823723000
_diffrn_orient_matrix_UB_33      0.0125045000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7117
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.165
_diffrn_reflns_theta_min         4.326
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    23.354
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_description       needle
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.061
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.11(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         1490
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0218P)^2^+15.9645P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1272
_reflns_Friedel_coverage         0.599
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.928
_reflns_number_gt                1446
_reflns_number_total             1490
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc02856h2.cif
_cod_data_source_block           tx1606-a_sq
_cod_original_cell_volume        1501.06(8)
_cod_database_code               1558782
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         TbCHO
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.89(3)
 0.11(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Uiso/Uaniso restraints and constraints
O3A \\sim O3 \\sim O2 \\sim O2A: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(O2) \\sim Ueq, Uanis(O2A) \\sim Ueq, Uanis(O3A) \\sim Ueq, Uanis(O3)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(O2A)=Sof(O3A)=1-FVAR(1)
 Sof(O2)=Sof(O3)=FVAR(1)
 Fixed Sof: O4(0.5) H4A(0.5) H4B(0.5)
5.a Riding coordinates:
 O4(H4A,H4B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4)
;
_shelx_res_checksum              9940
_shelx_fab_checksum              52492
_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 3.653
_oxdiff_exptl_absorpt_empirical_full_min 0.573