Pure white-light and yellow-to-blue emission tuning in single crystals of Dy(III) metal-organic frameworks
Qing-Yuan Yang; Kai Wu; Ji-Jun Jiang; Chien-Wei Hsu; Mei Pan; Jean-Marie Lehn; Cheng-Yong Su; Chem.Commun. 50 (2014) 7702–; doi:10.1039/C4CC01763C

data_7114651
_publ_section_title
;
 Pure white-light and yellow-to-blue emission tuning in single crystals of
 Dy(III) metal-organic frameworks
;
_journal_name_full               Chem.Commun.
_journal_page_first              7702
_journal_paper_doi               10.1039/C4CC01763C
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C30 H33 Dy N6 O12'
_chemical_formula_sum            'C30 H33 Dy N6 O12'
_chemical_formula_weight         832.12
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.081(5)
_cell_length_b                   16.728(5)
_cell_length_c                   13.061(5)
_cell_measurement_reflns_used    4013
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.70
_cell_volume                     3295.0(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0593
_diffrn_reflns_av_unetI/netI     0.0836
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26634
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.027
_diffrn_reflns_theta_min         1.818
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.340
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_description       block
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
 The residual electron density was assigned to a molecule of the water
 solvent [40/4 = 10 e per asymmetric unit; one molecule of H2O
 would give 10e].
;
_refine_diff_density_max         1.318
_refine_diff_density_min         -1.161
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details
;
 Flack x determined using 2426 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.019(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         8746
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0481
_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^)+(0.0395P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0981
_reflns_Friedel_coverage         0.915
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                6286
_reflns_number_total             8746
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc01763c2.cif
_cod_data_source_block           jmlqy140211
_cod_database_code               7114651
_shelxl_version_number           2013-4
_shelx_res_checksum              17140