Luminescent sensing and photocatalytic degradation properties of an uncommon (4,5,5)-connected 3D MOF based on 3,5-di(3′, 5′-dicarboxylphenyl)benzoic acid: an experimental and computational study
Liu, Jian-Qiang; Kumar, Abhinav; SINGH, AMITA; Jin, Jun-Cheng; Deng, Fang-Yuan; Wu, Xiren; Luo, Zhidong; CrystEngComm  (2017) –; doi:10.1039/C7CE01012E

data_7228630
_publ_section_title
;
 Luminescent sensing and photocatalytic degradation properties of an
 uncommon (4,5,5)-connected 3D MOF based on 3,5-di(3&#x2032;,
 5&#x2032;-dicarboxylphenyl)benzoic acid: an experimental and
 computational study
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01012E
_journal_year                    2017
_chemical_formula_moiety
'[Zn5 (H2 O) (C3 H7 N O)2 (C23 H9 O10)2], 2(C3 H7 N O)'
_chemical_formula_sum            'C58 H48 N4 O25 Zn5'
_chemical_formula_weight         1527.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-02-17 deposited with the CCDC.
2017-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.5170(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.018(3)
_cell_length_b                   15.7877(17)
_cell_length_c                   19.160(2)
_cell_measurement_temperature    293(2)
_cell_volume                     8370.7(15)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.956
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_unetI/netI     0.0876
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32872
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         2.272
_exptl_absorpt_coefficient_mu    1.476
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_F_000             3096
_refine_diff_density_max         2.158
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       0.00086(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.445
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         9205
_refine_ls_number_restraints     206
_refine_ls_restrained_S_all      1.467
_refine_ls_R_factor_all          0.1435
_refine_ls_R_factor_gt           0.0890
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2316
_refine_ls_wR_factor_ref         0.2574
_reflns_number_gt                5667
_reflns_number_total             9205
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01012e2.cif
_cod_data_source_block           a
_cod_original_cell_volume        8370.6(16)
_cod_database_code               7228630
_shelxl_version_number           2014/6
_shelx_res_checksum              43965