Reasonable Design, crystal Structure and sensing properties of Series Luminescent MOF Based on the Flexible Tetracarboxylate Ligand and N‑Donor Ligands
Chen, Xiaoli; Cui, Hua-Li; Yang, Hua; Wang, Xiao; Liu, Ling; Ren, Yi Xia; Wang, Ji-Jiang; CrystEngComm  (2019) –; doi:10.1039/C9CE01186B

data_7234961
_publ_section_title
;
 Reasonable Design, crystal Structure and sensing properties of Series
 Luminescent MOF Based on the Flexible Tetracarboxylate Ligand and
 N&#x2011;Donor Ligands
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C9CE01186B
_journal_year                    2019
_chemical_formula_moiety         'C40 H30 N4 O13 Zn2'
_chemical_formula_sum            'C40 H30 N4 O13 Zn2'
_chemical_formula_weight         905.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-10-11 deposited with the CCDC.	2019-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                71.816(2)
_cell_angle_beta                 87.414(2)
_cell_angle_gamma                87.665(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2873(12)
_cell_length_b                   11.9666(14)
_cell_length_c                   15.7978(18)
_cell_measurement_reflns_used    2686
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.65
_cell_measurement_theta_min      2.36
_cell_volume                     1845.0(4)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9695
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         2.364
_exptl_absorpt_coefficient_mu    1.377
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_description       block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         6805
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0475
_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^)+(0.0801P)^2^+0.0314P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1297
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4932
_reflns_number_total             6805
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01186b2.cif
_cod_data_source_block           t_CCDC2
_cod_database_code               7234961
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.699
_shelx_estimated_absorpt_t_max   0.947
_shelx_res_checksum              64031