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_7233757
_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         'C14 H8 N4 O4 Zn'
_chemical_formula_sum            'C14 H8 N4 O4 Zn'
_chemical_formula_weight         361.61
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-11-08
_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                 96.927(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.9662(7)
_cell_length_b                   13.9304(8)
_cell_length_c                   13.3293(5)
_cell_measurement_reflns_used    2208
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.1600
_cell_measurement_theta_min      3.3090
_cell_volume                     2758.7(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.5095
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.8517
_diffrn_measurement_details
;
  1 omega  -74.00  -44.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       11.5341  178.0000  -90.0000 30

  2 omega   -4.00   36.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       11.5341  -99.0000   90.0000 40

  3 omega   44.00   70.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       11.5341   38.0000  -60.0000 26

  4 omega  -41.00   65.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -13.1747   77.0000  -30.0000 106
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0037918000
_diffrn_orient_matrix_UB_12      -0.0505896000
_diffrn_orient_matrix_UB_13      -0.0046366000
_diffrn_orient_matrix_UB_21      0.0414233000
_diffrn_orient_matrix_UB_22      -0.0054582000
_diffrn_orient_matrix_UB_23      0.0314529000
_diffrn_orient_matrix_UB_31      -0.0234447000
_diffrn_orient_matrix_UB_32      -0.0014761000
_diffrn_orient_matrix_UB_33      0.0431658000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5854
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.422
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.808
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2432
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0349
_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^)+(0.0387P)^2^+3.2343P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0850
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2041
_reflns_number_total             2432
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01166h2.cif
_cod_data_source_block           ad-hnsf-03
_cod_depositor_comments
'Adding full bibliography for 7233757--7233758.cif.'
_cod_database_code               7233757
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'C1 O1 Zn1'
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H6(0.045) H14(0.05) H9(0.052) H13(0.037) H3(0.034) H8(0.037)
 H5(0.041) H7(0.045)
 Fixed X: H6(0.2441) H14(0.5604) H9(0.8256) H13(0.5109) H3(0.4528) H8(0.7997)
 H5(0.3701) H7(0.1384)
 Fixed Y: H6(1.0624) H14(0.7769) H9(0.6337) H13(0.5608) H3(0.9788) H8(0.9049)
 H5(1.1295) H7(1.1397)
 Fixed Z: H6(-0.0797) H14(0.4833) H9(0.4069) H13(0.6612) H3(0.1567) H8(0.3312)
 H5(0.1894) H7(0.0196)
;
_olex2_submission_special_instructions 'No special instructions were received'