A luminescent Cd(II)-based metal−organic framework for detection of Fe(III) ions in aqueous solution
Li, Fen-Fang; Zhu, Miao-Li; Lu, Li-Ping; Journal of Solid State Chemistry 261 (2018) 31–36; doi:10.1016/j.jssc.2018.02.006

data_1561139
_publ_section_title
;
 A luminescent Cd(II)-based metal&#x2212;organic framework for detection
 of Fe(III) ions in aqueous solution
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              31
_journal_page_last               36
_journal_paper_doi               10.1016/j.jssc.2018.02.006
_journal_volume                  261
_journal_year                    2018
_chemical_formula_moiety         'C17 H10 Cd N2 O6'
_chemical_formula_sum            'C17 H10 Cd N2 O6'
_chemical_formula_weight         450.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 101.05(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.846(3)
_cell_length_b                   4.7270(9)
_cell_length_c                   18.196(4)
_cell_measurement_reflns_used    3926
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.9
_cell_measurement_theta_min      2.52
_cell_volume                     1422.1(5)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       mar165
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2015)
DIAMOND (Brandenburg, 2005)
;
_computing_publication_material  'pubCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  mar165
_diffrn_measurement_method       'oscillation mode'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.720
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            2411
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.098
_diffrn_reflns_theta_max         25.098
_diffrn_reflns_theta_min         2.311
_diffrn_source                   'synchrotron, 3W1A at BSRF'
_exptl_absorpt_coefficient_mu    1.613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(HKL SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.105
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         4.006
_refine_diff_density_min         -2.309
_refine_diff_density_rms         0.236
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         2411
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0843
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1905P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2416
_refine_ls_wR_factor_ref         0.2570
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1804
_reflns_number_total             2411
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2018-261-31.cif
_cod_data_source_block           B-LFF27-14R
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1561139
_shelx_estimated_absorpt_t_min   0.739
_shelx_estimated_absorpt_t_max   0.855
_shelx_res_checksum              57588
_shelx_hkl_checksum              88834