Two exceptionally stable luminescent MOFs for the selective and sensitive detection of Fe3+ ions in aqueous solution
Deng, Liming; Zhang, Yaowen; Zhang, Dan; Jiao, Shaoshao; Xu, Jixiang; Liu, Kang; Wang, Lei; CrystEngComm 21 (2019) 6056–; doi:10.1039/C9CE01166H

data_7233758
_publ_section_title
;
 Two exceptionally stable luminescent MOFs for the selective and sensitive
 detection of Fe3+ ions in aqueous solution
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              6056
_journal_paper_doi               10.1039/C9CE01166H
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         '0.5(C28 H16 Cd2 N8 O8)'
_chemical_formula_sum            'C14 H8 Cd N4 O4'
_chemical_formula_weight         408.64
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-05-05
_audit_creation_method
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_audit_update_record
;
2019-05-08 deposited with the CCDC.    2019-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.83(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.9130(10)
_cell_length_b                   13.234(3)
_cell_length_c                   10.065(2)
_cell_measurement_reflns_used    2221
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0655
_cell_measurement_theta_min      3.1420
_cell_volume                     646.7(2)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
'L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard, H. Puschmann, in preparation (2013)'
_computing_structure_solution
'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4984
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.975
_diffrn_reflns_theta_min         3.078
_exptl_absorpt_coefficient_mu    1.718
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.099
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0187
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0149P)^2^+0.5782P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0424
_refine_ls_wR_factor_ref         0.0436
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1014
_reflns_number_total             1132
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01166h2.cif
_cod_data_source_block           sad
_cod_depositor_comments
'Adding full bibliography for 7233757--7233758.cif.'
_cod_database_code               7233758
_shelxl_version_number           2013-2
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H5(0.024) H1(0.029) H2(0.033) H3(0.03)
 Fixed X: Cd1(0.5) H5(0.1624) H1(0.1095) H2(0.6815) H3(0.5463)
 Fixed Y: Cd1(0.5) H5(0.8837) H1(0.7142) H2(0.69) H3(0.8673)
 Fixed Z: Cd1(1) H5(1.1639) H1(1.0412) H2(0.8109) H3(0.8078)
;
_olex2_submission_special_instructions 'No special instructions were received'