Two novel zinc-based MOFs as luminescence sensors to detect phenylglyoxylic acid
Song, Dongxue; Ji, Xiaoxi; Li, Yong; Wu, Shuangyan; Zhang, Ying; Wang, Xiaofeng; Sun, Yaguang; Gao, Enjun; Zhu, Mingchang; Dalton Transactions  (2022) –; doi:10.1039/D2DT02406C

data_7711464
_publ_section_title
;
 Two novel zinc-based MOFs as luminescence sensors to detect
 phenylglyoxylic acid
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02406C
_journal_year                    2022
_chemical_formula_sum            'C34 H44 N6 O14 Zn2'
_chemical_formula_weight         891.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-09-17 deposited with the CCDC.	2022-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.6935(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5723(3)
_cell_length_b                   10.68317(15)
_cell_length_c                   22.7188(4)
_cell_measurement_reflns_used    10377
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      67.767
_cell_measurement_theta_min      3.158
_cell_volume                     4002.40(12)
_computing_data_collection       Xtalab
_computing_molecular_graphics    diamond
_computing_publication_material  excel
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    Olex
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  ccd
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23488
_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         68.091
_diffrn_reflns_theta_min         3.157
_exptl_absorpt_coefficient_mu    2.095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       block
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         7221
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0546
_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^)+(0.0899P)^2^+3.6799P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1616
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5880
_reflns_number_total             7221
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02406c2.cif
_cod_data_source_block           242
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7711464
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.679
_shelx_estimated_absorpt_t_max   0.679
_shelx_res_checksum              78971
_shelx_hkl_checksum              83490