Synthesis, crystal structures, and luminescent properties of Zn(ii), Cd(ii), Eu(iii) complexes and detection of Fe(iii) ions based on a diacylhydrazone Schiff base
Han, Aiying; Su, Hao; Xu, Guohong; Khan, Maroof Ahmad; Li, Hui; RSC Advances 10 (2020) 23372–23378; doi:10.1039/D0RA03642K

data_7240757
_publ_section_title
;
 Synthesis, crystal structures, and luminescent properties of Zn(ii),
 Cd(ii), Eu(iii) complexes and detection of Fe(iii) ions based on a
 diacylhydrazone Schiff base
;
_journal_issue                   39
_journal_name_full               'RSC Advances'
_journal_page_first              23372
_journal_page_last               23378
_journal_paper_doi               10.1039/D0RA03642K
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C36 H28 Cd2 N12 O16, C3 H7 N O, H2 O, 2(O)'
_chemical_formula_sum            'C39 H37 Cd2 N13 O21'
_chemical_formula_weight         1248.61
_chemical_name_systematic        'HAN 10'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-11-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-09 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.42(3)
_cell_angle_beta                 104.13(3)
_cell_angle_gamma                95.41(3)
_cell_formula_units_Z            2
_cell_length_a                   12.091(2)
_cell_length_b                   12.459(3)
_cell_length_c                   17.130(3)
_cell_measurement_reflns_used    9235
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.481
_cell_measurement_theta_min      2.019
_cell_volume                     2490.0(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.981
_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  0.0368
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37516
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.481
_diffrn_reflns_theta_min         2.019
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8967
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.037
_refine_diff_density_min         -1.224
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       0.0029(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         16247
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0575
_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^)+(0.0936P)^2^+1.6395P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1631
_refine_ls_wR_factor_ref         0.1750
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13260
_reflns_number_total             16247
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra03642k2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7240756--7240758.cif.'
_cod_database_code               7240757
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.833
_shelx_estimated_absorpt_t_min   0.805
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2AA-O1AA
 2.8 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O1AA) \\sim Ueq, Uanis(O2AA) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
4.a Riding coordinates:
 N10(H10), N4(H4), N3(H3), N9(H9), O18(H18A,H18B)
4.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C28(H28A,H28B), C9(H9A,H9B), C10(H10A,H10B)
4.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C7(H7), C3(H3A), C6(H6), C12(H12), C36(H36), C30(H30), C16(H16),
 C21(H21), C2(H2), C14(H14), C17(H17), C25(H25), C20(H20), C34(H34), C33(H33),
 C39(H39)
4.d Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
;
_shelx_res_checksum              37978
_olex2_submission_special_instructions 'No special instructions were received'