A trichromatic MOF composite for multidimensional ratiometric luminescent sensing.
Zhao, He; Ni, Jun; Zhang, Jian-Jun; Liu, Shu-Qin; Sun, Ying-Ji; Zhou, Huajun; Li, Yan-Qin; Duan, Chun-Ying; Chemical science 9 (2018) 2918–2926; doi:10.1039/c8sc00021b

data_1548975
_publ_section_title
;
 A trichromatic MOF composite for multidimensional ratiometric luminescent
 sensing.
;
_journal_issue                   11
_journal_name_full               'Chemical science'
_journal_page_first              2918
_journal_page_last               2926
_journal_paper_doi               10.1039/c8sc00021b
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C26 H15 N6 O11 Zn2'
_chemical_formula_weight         718.18
_space_group_crystal_system      tetragonal
_space_group_IT_number           79
_space_group_name_Hall           'I 4'
_space_group_name_H-M_alt        'I 4'
_symmetry_space_group_name_Hall  'I 4'
_symmetry_space_group_name_H-M   'I 4'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-08-01 deposited with the CCDC.
2018-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.458(4)
_cell_length_b                   27.458(4)
_cell_length_c                   18.225(4)
_cell_measurement_reflns_used    127331
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.110
_cell_measurement_theta_min      0.45
_cell_volume                     13741(4)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Mar CCD'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Mar CCD 165 nm'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  doublecrystalmonochromator
_diffrn_radiation_source         '3W1A of BSRF'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            33549
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.110
_diffrn_reflns_theta_min         2.469
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_process_details
; 

;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.248(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         9495
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0586P)^2^+1.2152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0931
_reflns_Friedel_coverage         0.942
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                9078
_reflns_number_total             9495
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc00021b2.cif
_cod_data_source_block           k
_cod_depositor_comments          'Adding full bibliography for 1548975.cif.'
_cod_original_cell_volume        13741(5)
_cod_database_code               1548975
_shelxl_version_number           2014-3
_shelx_res_checksum              6529
_shelx_fab_checksum              75859