Color tuning and white light emission by codoping in isostructural homochiral lanthanide metal‒organic frameworks
Wang, Wenbo; Wang, Ruiying; Ge, Yafang; Wu, Benlai; RSC Advances 8 (2018) 42100–; doi:10.1039/C8RA06793G

data_7232025
_publ_section_title
;
 Color tuning and white light emission by codoping in isostructural
 homochiral lanthanide metal--organic frameworks
;
_journal_issue                   73
_journal_name_full               'RSC Advances'
_journal_page_first              42100
_journal_paper_doi               10.1039/C8RA06793G
_journal_volume                  8
_journal_year                    2018
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C24 H30 N2 O16 Tb2, 2(Cl), 5(H2 O)'
_chemical_formula_sum            'C24 H40 Cl2 N2 O21 Tb2'
_chemical_formula_weight         1081.32
_chemical_name_common            'C24 H40 Cl2 N2 O21 Tb2'
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-07-01 deposited with the CCDC.
2018-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                105.072(3)
_cell_angle_beta                 93.691(3)
_cell_angle_gamma                110.107(4)
_cell_formula_units_Z            1
_cell_length_a                   9.6763(4)
_cell_length_b                   10.0338(4)
_cell_length_c                   10.9853(5)
_cell_measurement_reflns_used    8074
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8060
_cell_measurement_theta_min      3.8660
_cell_volume                     953.10(8)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0401
_diffrn_reflns_av_unetI/netI     0.0714
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15548
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.378
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.901
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrysAlisPro
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_description       block
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.994
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.142
_refine_ls_abs_structure_details
;
 Flack x determined using 2870 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.25(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         7729
_refine_ls_number_restraints     129
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0244P)^2^+2.0974P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0865
_reflns_Friedel_coverage         0.991
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                6732
_reflns_number_total             7729
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra06793g2.cif
_cod_data_source_block           III
_cod_original_cell_volume        953.10(7)
_cod_database_code               7232025
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              16934