Single Component Lanthanide Hybrids Based on Metal-Organic Framework for Near-Ultraviolet White Light LED.
Zhao, Yan-Wu; Zhang, Fu-Qiang; Zhang, Xian-Ming; ACS applied materials & interfaces 8 (2016) 24123–24130; doi:10.1021/acsami.6b07724

data_4516615
_publ_section_title
;
 Single Component Lanthanide Hybrids Based on Metal-Organic Framework for
 Near-Ultraviolet White Light LED.
;
_journal_issue                   36
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              24123
_journal_page_last               24130
_journal_paper_doi               10.1021/acsami.6b07724
_journal_volume                  8
_journal_year                    2016
_chemical_formula_moiety         '0.25(C92 H68 O40 Tb4)'
_chemical_formula_sum            'C23 H19 O10 Tb'
_chemical_formula_weight         614.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-09-13
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.521(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8044(11)
_cell_length_b                   24.0322(19)
_cell_length_c                   8.4465(7)
_cell_measurement_reflns_used    1192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.137
_cell_measurement_theta_min      2.710
_cell_volume                     2712.6(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71000
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6559
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.69
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.654
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.403634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
? was used for absorption correction.
R(int) was 0.0494 before and 0.0376 after correction.
The Ratio of minimum to maximum transmission is 0.4036.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         2.382
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1032P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1682
_refine_ls_wR_factor_ref         0.1743
_reflns_number_gt                2043
_reflns_number_total             2463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am6b07724_si_002.cif
_cod_data_source_block           2
_cod_database_code               4516615
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: H4a(0.5) H4b(0.5)
3.a Rotating group:
 O4(H4a,H4b)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b)
3.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C10(H10), C12(H12), C4(H4), C13(H13), C9(H9)
;
_olex2_submission_special_instructions 'No special instructions were received'