Fluorescence Enhancement in Solid State by Isolating Perylene Fluorophores in Metal-Organic Frameworks.
Li, Jialuo; Yuan, Shuai; Qin, Jun-Sheng; Huang, Lan; Bose, Riya; Pang, Jiandong; Zhang, Peng; Xiao, Zhifeng; Tan, Kui; Malko, Anton V.; Cagin, Tahir; Zhou, Hong-Cai; ACS applied materials & interfaces  (2020) –; doi:10.1021/acsami.0c05512

data_4517726
_publ_section_title
;
 Fluorescence Enhancement in Solid State by Isolating Perylene
 Fluorophores in Metal-Organic Frameworks.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.0c05512
_journal_year                    2020
_chemical_formula_moiety         '0.08(C175.68 H21.76 O64 Zr12)'
_chemical_formula_sum            'C14.64 H1.81 O5.33 Zr'
_chemical_formula_weight         354.21
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-02-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   26.7798(11)
_cell_length_b                   26.7798
_cell_length_c                   26.7798
_cell_measurement_reflns_used    703
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.229
_cell_measurement_theta_min      2.328
_cell_volume                     19205.3(8)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 microsource'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1347
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25702
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.465
_diffrn_reflns_theta_min         2.151
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0770 before and 0.0656 after correction.
The Ratio of minimum to maximum transmission is 0.7889.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.735
_exptl_crystal_description       block
_exptl_crystal_F_000             4136
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.426
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       0.00024(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         1159
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0583
_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^)+(0.1100P)^2^+152.4162P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1630
_refine_ls_wR_factor_ref         0.1768
_reflns_Friedel_coverage         0.000
_reflns_number_gt                919
_reflns_number_total             1159
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c05512_si_001.cif
_cod_data_source_block           uio67_0m
_cod_original_cell_volume        19205(2)
_cod_database_code               4517726
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.966
_shelx_estimated_absorpt_t_min   0.966
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C2-C4
 2.45 with sigma of 0.02
 C4-C4_$1
 2.45 with sigma of 0.02
 C3-C5
 2.45 with sigma of 0.02
 C4_$1-C7_$1
 1.45 with sigma of 0.02
 C3_$1-C7_$1
 2.45 with sigma of 0.02
 C7_$1-C5
 2.45 with sigma of 0.02
 C5-C4_$3
 2.45 with sigma of 0.02
 C7_$1-C4_$2
 2.45 with sigma of 0.02
 C6-C3
 1.45 with sigma of 0.02
 C6-C4
 2.45 with sigma of 0.02
 C6-C2
 2.45 with sigma of 0.02
 C36-C6
 1.45 with sigma of 0.02
 C3-C36
 2.45 with sigma of 0.02
 C36-C7
 2.45 with sigma of 0.02
 C11-C36
 1.45 with sigma of 0.02
 C7-C11
 1.45 with sigma of 0.02
 C4-C11
 2.45 with sigma of 0.02
 C11-C6
 2.45 with sigma of 0.02
3. Restrained planarity
 C3_$1, C2, C3, C4, C5, C4_$1
 with sigma of 0.1
 C6_$1, C3_$1, C4_$1, C7_$1, C2, C5
 with sigma of 0.05
 C6, C3, C2, C4
 with sigma of 0.1
 C36, C6, C3, C4, C7
 with sigma of 0.1
 C6, C3, C4, C7, C11, C36
 with sigma of 0.1
4. Rigid bond restraints
 C6, C3, C4, C7, C11, C36
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C6 \\sim C3 \\sim C4 \\sim C7 \\sim C11 \\sim C36: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
6. Others
 Fixed Sof: C6(0.02) H6(0.02) C7(0.02) C36(0.02) H36(0.02) C11(0.02) H11(0.02)
7.a Ternary CH refined with riding coordinates:
 O2(H2)
7.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C36(H36), C11(H11)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              68409
_shelx_hkl_checksum              12275
_shelx_fab_checksum              19425
_olex2_submission_special_instructions 'No special instructions were received'