Efficient Regulation of Energy Transfer in a Multicomponent Dye-Loaded MOF for White-Light Emission Tuning
Yin, Jia-Cheng; Chang, Ze; Li, Na; He, Jie; Fu, Zi-Xuan; Bu, Xian-He; ACS Applied Materials & Interfaces  (2020) –; doi:10.1021/acsami.0c12867

data_4518197
_publ_section_title
;
 Efficient Regulation of Energy Transfer in a Multicomponent Dye-Loaded
 MOF for White-Light Emission Tuning
;
_journal_name_full               'ACS Applied Materials &amp; Interfaces'
_journal_paper_doi               10.1021/acsami.0c12867
_journal_year                    2020
_chemical_formula_moiety         'C18 H9 N5 O9 Zn2'
_chemical_formula_sum            'C18 H10 N5 O9 Zn2'
_chemical_formula_weight         571.05
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-09-16
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6139)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   19.3699(3)
_cell_length_b                   19.3699(3)
_cell_length_c                   17.2897(2)
_cell_measurement_reflns_used    4759
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.0510
_cell_measurement_theta_min      3.6480
_cell_volume                     5617.89(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5281
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.988
_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    -70.00  34.00   1.00    2.00    --  -40.23  57.00  60.00  104
  2  \w     23.00  98.00   1.00    2.00    --   40.23-125.00-150.00   75
  3  \w    103.00 176.00   1.00    8.00    --  106.20 111.00-150.00   73
  4  \w     57.00  92.00   1.00    8.00    --  106.20 178.00  90.00   35
  5  \w     41.00 111.00   1.00    8.00    --  106.20-111.00-120.00   70
  6  \w    126.00 152.00   1.00    8.00    --  106.20 111.00   0.00   26
  7  \w     79.00 173.00   1.00    8.00    --  106.20  30.00 -90.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0820875000
_diffrn_orient_matrix_UB_12      0.0766055000
_diffrn_orient_matrix_UB_13      0.0030406000
_diffrn_orient_matrix_UB_21      0.0345438000
_diffrn_orient_matrix_UB_22      -0.0455020000
_diffrn_orient_matrix_UB_23      0.0432922000
_diffrn_orient_matrix_UB_31      0.0224419000
_diffrn_orient_matrix_UB_32      -0.0222606000
_diffrn_orient_matrix_UB_33      -0.0778077000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15201
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.393
_diffrn_reflns_theta_min         4.566
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.902
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.013
_exptl_crystal_description       block
_exptl_crystal_F_000             1710
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.722
_refine_diff_density_min         -2.562
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         2107
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0742
_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^)+(0.1316P)^2^+15.8355P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2142
_refine_ls_wR_factor_ref         0.2274
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1761
_reflns_number_total             2107
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c12867_si_002.cif
_cod_data_source_block           NKU-114
_cod_original_cell_volume        5617.88(19)
_cod_database_code               4518197
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
N3 \\sim C7 \\sim N1 \\sim N2: within 1.7A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 1.7A
Uanis(N3) \\sim Ueq, Uanis(N1) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: H6(0.25) O3(0.25) H3A(0.25) H3B(0.25)
4.a Riding coordinates:
 C6(H6)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C1(H1)
4.c X=CH2 refined with riding coordinates:
 N3(H3A,H3B)
;
_shelx_res_checksum              8799
_shelx_hkl_checksum              5619
_shelx_fab_checksum              61286
_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 1.597
_oxdiff_exptl_absorpt_empirical_full_min 0.780