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_1558781
_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(C108 H60 O84 Tb12)'
_chemical_formula_sum            'C27 H15 O21 Tb3'
_chemical_formula_weight         1152.15
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2019-10-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-10-23 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                   10.2107(2)
_cell_length_b                   10.2107(2)
_cell_length_c                   43.1372(13)
_cell_measurement_reflns_used    11665
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      29.6620
_cell_measurement_theta_min      1.8620
_cell_volume                     4497.42(18)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (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 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.931
_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   -103.00  12.00   0.50    4.40    --  -14.20  45.00 -14.83  230
  2  \w    -99.00  38.00   0.50    4.40    --  -14.20  45.00 120.00  274
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0531017000
_diffrn_orient_matrix_UB_12      -0.0408797000
_diffrn_orient_matrix_UB_13      -0.0043818000
_diffrn_orient_matrix_UB_21      0.0254723000
_diffrn_orient_matrix_UB_22      -0.0508538000
_diffrn_orient_matrix_UB_23      0.0094455000
_diffrn_orient_matrix_UB_31      -0.0370215000
_diffrn_orient_matrix_UB_32      0.0235784000
_diffrn_orient_matrix_UB_33      0.0127219000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            29168
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.355
_diffrn_reflns_theta_min         1.888
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.732
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.429
_refine_diff_density_min         -2.326
_refine_diff_density_rms         0.259
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.14(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         6144
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0575
_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^)+(0.0304P)^2^+74.7209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1285
_reflns_Friedel_coverage         0.642
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.862
_reflns_number_gt                5719
_reflns_number_total             6144
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc02856h2.cif
_cod_data_source_block           mx8179e_sq
_cod_original_cell_volume        4497.4(2)
_cod_database_code               1558781
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_usercomment     'Eu O H C'
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.86(4)
 0.14(4)
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
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(O11) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: H10A(0.5) H10B(0.5)
 Fixed Z: O10(0.125001)
5.a Riding coordinates:
 O10(H10A,H10B), O11(H11A,H11B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C9(H9), C11(H11), C15(H15)
;
_shelx_res_checksum              71492
_shelx_fab_checksum              85176
_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 1.963
_oxdiff_exptl_absorpt_empirical_full_min 0.752