3,8-connected Cd(II)-based metal-organic framework as an apt luminescent sensor for antibiotic sulfasalazine
Dong, Xiuyan; duqingcuo, li; Li, Yuyan; Sakiyama, Hiroshi; Muddassir, Mohd.; Pan, Ying; Srivastava, Devyani; Kumar, Abhinav; CrystEngComm  (2022) –; doi:10.1039/D2CE01079H

data_7245517
_publ_section_title
;
 3,8-connected Cd(II)-based metal-organic framework as an apt luminescent
 sensor for antibiotic sulfasalazine
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01079H
_journal_year                    2022
_chemical_formula_moiety         'Cd2 (H2O)1.5 (C22 H10 O8)'
_chemical_formula_sum            'C22 H13 Cd2 O9.5'
_chemical_formula_weight         654.12
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-09-05 deposited with the CCDC.	2022-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.336(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.4704(4)
_cell_length_b                   10.9922(1)
_cell_length_c                   14.0786(2)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      29.87
_cell_measurement_theta_min      1.37
_cell_volume                     3938.39(9)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker diffractometer'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22427
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.999
_diffrn_reflns_theta_min         3.811
_exptl_absorpt_coefficient_mu    12.152
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.4772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.206
_exptl_crystal_description       prism
_exptl_crystal_F_000             2536
_refine_diff_density_max         2.454
_refine_diff_density_min         -1.876
_refine_diff_density_rms         0.244
_refine_ls_extinction_coef       0.00033(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         3685
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.1098
_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^)+(0.1051P)^2^+224.5393P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2723
_refine_ls_wR_factor_ref         0.2790
_reflns_number_gt                3196
_reflns_number_total             3685
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01079h2.cif
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7245517
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              99408
_shelx_hkl_checksum              36804