A luminescent zinc(II) coordination polymer as a highly selective and sensitive chemosensor for Fe(III) cation and Cr(VI) anions detection in aqueous solution
Li, Ling; Deng, Zhao-Yang; Xie, Xin; Zou, Ji-Yong; You, Sheng-Yong; Chen, Kai-Hong; Le, Jin-Feng; Inorganica Chimica Acta 513 (2020) 119940–; doi:10.1016/j.ica.2020.119940

data_1564008
_publ_section_title
;
 A luminescent zinc(II) coordination polymer as a highly selective and
 sensitive chemosensor for Fe(III) cation and Cr(VI) anions detection in
 aqueous solution
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119940
_journal_paper_doi               10.1016/j.ica.2020.119940
_journal_volume                  513
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C18 H14 N6 O6 Zn, C18 H13 N6 O6 Zn'
_chemical_formula_sum            'C36 H27 N12 O12 Zn2'
_chemical_formula_weight         950.44
_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_Hall           'A 2 -2ab'
_space_group_name_H-M_alt        'A e a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.8200(8)
_cell_length_b                   32.601(3)
_cell_length_c                   19.2529(12)
_cell_measurement_reflns_used    4858
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.4700
_cell_measurement_theta_min      4.0010
_cell_volume                     9302.0(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w    -61.00  26.00   1.00    3.00    --  -41.14  57.00  60.00   87
  2  \w    -48.00  36.00   1.00    3.00    --  -41.14  19.00 -30.00   84
  3  \w     85.00 146.00   1.00    7.95    --  106.40  61.00  90.00   61
  4  \w     34.00 126.00   1.00    7.95    --  106.40 -30.00-150.00   92
  5  \w    100.00 177.00   1.00    7.95    --  106.40 125.00 -90.00   77
  6  \w     79.00 175.00   1.00    7.95    --  106.40  77.00   0.00   96
  7  \w     99.00 158.00   1.00    7.95    --  106.40 125.00-180.00   59
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0443631500
_diffrn_orient_matrix_UB_12      0.0143702500
_diffrn_orient_matrix_UB_13      -0.0305887000
_diffrn_orient_matrix_UB_21      0.0008424000
_diffrn_orient_matrix_UB_22      0.0659054000
_diffrn_orient_matrix_UB_23      0.0588761000
_diffrn_orient_matrix_UB_31      0.0162326500
_diffrn_orient_matrix_UB_32      -0.0429807500
_diffrn_orient_matrix_UB_33      0.0800940000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6312
_diffrn_reflns_theta_full        65.99
_diffrn_reflns_theta_max         65.99
_diffrn_reflns_theta_min         4.00
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.854
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3864
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.683
_refine_diff_density_min         -2.205
_refine_diff_density_rms         0.275
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         6312
_refine_ls_number_restraints     337
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1481
_refine_ls_R_factor_gt           0.1340
_refine_ls_shift/su_max          0.055
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3285
_refine_ls_wR_factor_ref         0.3490
_reflns_number_gt                4252
_reflns_number_total             6312
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2020-513-119940.cif
_cod_data_source_block           2DZn2-FDA-4abpt
_cod_original_cell_volume        9301.9(10)
_cod_original_sg_symbol_Hall     'A 2 -2ac'
_cod_original_sg_symbol_H-M      'A b a 2'
_cod_database_code               1564008
_reflns_odcompleteness_completeness 99.40
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H11A,H11B} of N11A, {H11C,H11D} of N11B
 At 1.5 times of:
  All O(H,H) groups, {H5A,H5B} of N5
2. Restrained distances
 N5-H5B
 0.8 with sigma of 0.02
 N5-H5A
 0.8 with sigma of 0.02
 H5A-N4
 1.9 with sigma of 0.02
 N4-H5A
 2.2 with sigma of 0.02
 H5B-N4
 2.2 with sigma of 0.02
 H5A-H5B
 1.1 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C24B) \\sim Ueq, Uanis(N12A) \\sim Ueq, Uanis(N11A) \\sim Ueq,
Uanis(N10B) \\sim Ueq, Uanis(C19B) \\sim Ueq, Uanis(N9B) \\sim Ueq, Uanis(N8B)
\\sim Ueq, Uanis(C18B) \\sim Ueq, Uanis(C21A) \\sim Ueq, Uanis(C22B) \\sim Ueq,
Uanis(C23B) \\sim Ueq, Uanis(N11B) \\sim Ueq, Uanis(C20B) \\sim Ueq, Uanis(N7A)
\\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C15A) \\sim Ueq,
Uanis(C14A) \\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(N7B) \\sim Ueq, Uanis(C17B)
\\sim Ueq, Uanis(C16B) \\sim Ueq, Uanis(C15B) \\sim Ueq, Uanis(C14B) \\sim Ueq,
Uanis(C13B) \\sim Ueq, Uanis(N12B) \\sim Ueq, Uanis(C23A) \\sim Ueq,
Uanis(C24A) \\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(N9A)
\\sim Ueq, Uanis(N8A) \\sim Ueq, Uanis(C18A) \\sim Ueq, Uanis(N10A) \\sim Ueq,
Uanis(C22A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C34B) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C33B) \\sim Ueq,
Uanis(C33A) \\sim Ueq, Uanis(C32A) \\sim Ueq, Uanis(C32B) \\sim Ueq,
Uanis(C31B) \\sim Ueq, Uanis(C31A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N10A) \\sim Ueq, Uanis(C21B) \\sim Ueq, Uanis(C18A) \\sim Ueq, Uanis(O9)
\\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C24A) \\sim Ueq, Uanis(C24B) \\sim Ueq,
Uanis(N11A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C15B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C17B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C16A) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
4. Others
 Fixed Sof: Zn2A(0.5) Zn2B(0.5) N12A(0.5) O7A(0.5) O7B(0.5) O12B(0.5)
 H12A(0.5) H12B(0.5) N11A(0.5) H11A(0.5) H11B(0.5) N10B(0.5) C19B(0.5) N9B(0.5)
 N8B(0.5) C18B(0.5) O12A(0.5) H12C(0.5) H12D(0.5) C21A(0.5) H21A(0.5) C33A(0.5)
 H33A(0.5) C33B(0.5) H33B(0.5) N11B(0.5) H11C(0.5) H11D(0.5) C20B(0.5)
 C24B(0.5) H24B(0.5) C23B(0.5) H23B(0.5) N12B(0.5) C22B(0.5) H22B(0.5)
 C21B(0.5) H21B(0.5) N7A(0.5) C17A(0.5) H17A(0.5) C16A(0.5) H16A(0.5) C15A(0.5)
 C14A(0.5) H14A(0.5) C13A(0.5) H13A(0.5) N7B(0.5) C17B(0.5) H17B(0.5) C16B(0.5)
 H16B(0.5) C15B(0.5) C14B(0.5) H14B(0.5) C13B(0.5) H13B(0.5) C23A(0.5)
 C24A(0.5) H24A(0.5) C20A(0.5) C19A(0.5) N9A(0.5) N8A(0.5) C18A(0.5) N10A(0.5)
 C22A(0.5) C31A(0.5) C31B(0.5) C32B(0.5) C32A(0.5) C34B(0.5) H34B(0.5)
 C34A(0.5) H34A(0.5)
5.a Rotating group:
 O11(H11E,H11F), O12B(H12A,H12B), O12A(H12C,H12D)
5.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C4(H4), C1(H1), C9(H9), C12(H12), C5(H5), C2(H2), C27(H27),
 C28(H28), C10(H10), C21A(H21A), C33A(H33A), C33B(H33B), C24B(H24B), C23B(H23B),
  C22B(H22B), C21B(H21B), C17A(H17A), C16A(H16A), C14A(H14A), C13A(H13A),
 C17B(H17B), C16B(H16B), C14B(H14B), C13B(H13B), C24A(H24A), C34B(H34B),
 C34A(H34A)
5.c Fitted pentagon refined as free rotating group:
 N10B(C19B,N9B,N8B,C18B), C19A(N9A,N8A,C18A,N10A)
5.d Fitted hexagon refined as free rotating group:
 C20B(C24B,C23B,N12B,C22B,C21B), N7A(C17A,C16A,C15A,C14A,C13A), N7B(C17B,C16B,
 C15B,C14B,C13B)
5.e X=CH2 refined with riding coordinates:
 N11A(H11A,H11B), N11B(H11C,H11D)
;