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_7234962
_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_sum            'C26 H17 Cd2 N3 O10'
_chemical_formula_weight         756.22
_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                110.499(2)
_cell_angle_beta                 99.773(2)
_cell_angle_gamma                108.381(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0786(14)
_cell_length_b                   11.1584(15)
_cell_length_c                   12.1289(16)
_cell_measurement_reflns_used    4939
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.65
_cell_measurement_theta_min      2.78
_cell_volume                     1264.8(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_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  0.0126
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6664
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.132
_exptl_absorpt_coefficient_mu    1.748
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_description       block
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         4663
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0224
_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^)+(0.0337P)^2^+0.5163P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0601
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4223
_reflns_number_total             4663
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01186b2.cif
_cod_data_source_block           T
_cod_database_code               7234962
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.744
_shelx_estimated_absorpt_t_max   0.933
_shelx_res_checksum              9385