Zinc(ii) Schiff base complexes as dual probes for the detection of NH4+ and HPO42− ions
Yan, Li; Li, Zhongkui; Xiong, Yan; Zhong, Xue; Peng, Shaochun; Li, Hui; New Journal of Chemistry 46 (2022) 12910–12917; doi:10.1039/D2NJ01686A

data_7061530
_publ_section_title
;
 Zinc(ii) Schiff base complexes as dual probes for the detection of NH4+
 and HPO42&#x2212; ions
;
_journal_issue                   27
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12910
_journal_page_last               12917
_journal_paper_doi               10.1039/D2NJ01686A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C10 H10 Cl N O4 Zn'
_chemical_formula_sum            'C10 H10 Cl N O4 Zn'
_chemical_formula_weight         309.01
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-04-28
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_audit_update_record
;
2022-04-29 deposited with the CCDC.	2022-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   23.2647(18)
_cell_length_b                   23.2647(18)
_cell_length_c                   9.6364(7)
_cell_measurement_reflns_used    5764
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.60
_cell_measurement_theta_min      2.29
_cell_volume                     5215.7(7)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            22090
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.971
_diffrn_reflns_theta_max         24.971
_diffrn_reflns_theta_min         1.751
_diffrn_source_current           35.0
_diffrn_source_power             1.575
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             2496
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2287
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0719P)^2^+0.5183P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1165
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1818
_reflns_number_total             2287
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj01686a2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7061529--7061531.cif.'
_cod_original_cell_volume        5215.7(9)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7061530
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 H3B-O3
 0.85 with sigma of 0.001
3.a Ternary CH refined with riding coordinates:
 C8(H8)
3.b Me refined with riding coordinates:
 C9(H9A,H9B,H9C)
3.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C5(H5), C3(H3), C2(H2)
3.d Idealised tetrahedral OH refined as rotating group:
 O3(H3A)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              23340
_shelx_fab_checksum              68071
_olex2_submission_special_instructions 'No special instructions were received'