New luminescent Cd(II)-MOF as highly selective chemical probe for Fe3+ in aqueous solution with mixed metal ions
Wu, Yun-Long; Yang, Guo-Ping; Zhang, Yindi; Shi, Nannan; Han, Jun; Wang, Yao-Yu; RSC Adv.  (2015) –; doi:10.1039/C5RA18807E

data_7222971
_publ_section_title
;
 New luminescent Cd(II)-MOF as highly selective chemical probe for Fe3+ in
 aqueous solution with mixed metal ions
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA18807E
_journal_year                    2015
_chemical_formula_moiety         'C22 H14 Cd O9'
_chemical_formula_sum            'C22 H14 Cd O9'
_chemical_formula_weight         534.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-07-29 deposited with the CCDC.
2015-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.758(3)
_cell_angle_beta                 96.573(3)
_cell_angle_gamma                92.174(3)
_cell_formula_units_Z            2
_cell_length_a                   4.9361(9)
_cell_length_b                   12.949(2)
_cell_length_c                   15.145(3)
_cell_measurement_reflns_used    3631
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.225
_cell_measurement_theta_min      2.708
_cell_volume                     960.8(3)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    APEX2
_computing_publication_material  APEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4730
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    1.194
_exptl_absorpt_correction_T_max  0.8799
_exptl_absorpt_correction_T_min  0.7877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.940
_refine_diff_density_min         -2.525
_refine_diff_density_rms         0.424
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3300
_refine_ls_number_restraints     193
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2197P)^2^+2.2033P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1750
_refine_ls_wR_factor_ref         0.2492
_reflns_number_gt                3039
_reflns_number_total             3300
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra18807e2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7222971