Differential Fluorescent Response to Amino Acids based on Metal-Organic Framework Zn-PBC
Lin, Wenxin; Wang, Yijia; Zhang, Haoke; Shan, Kei Hoi; Si, Panpan; Yu, Shijiang; Wang, Zhen; Zhao, Dian; Gao, Junkuo; Wu, Minghua; Tang, Ben Zhong; Dalton Transactions  (2023) –; doi:10.1039/D3DT02522E

data_7714029
_publ_section_title
;
 Differential Fluorescent Response to Amino Acids based on Metal-Organic
 Framework Zn-PBC
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02522E
_journal_year                    2023
_chemical_formula_sum            'C19 H11 N O4 Zn'
_chemical_formula_weight         382.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-05-18 deposited with the CCDC.	2023-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.180(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3095(8)
_cell_length_b                   15.1037(11)
_cell_length_c                   15.3202(12)
_cell_measurement_reflns_used    3622
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.965
_cell_measurement_theta_min      2.661
_cell_volume                     1921.4(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9655
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.988
_diffrn_reflns_theta_min         1.894
_diffrn_source                   'Bruker P4'
_exptl_absorpt_coefficient_mu    1.298
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0454P)^2^+0.5555P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0819
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1485
_reflns_number_total             1845
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02522e1.cif
_cod_data_source_block           ZnL
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7714029
_shelxl_version_number           2013-2
_shelx_res_checksum              22827
_shelx_fab_checksum              97238