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_7240758
_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
'C54 H42 Eu2 N18 O24, 2(C2 H6 O S), 2(C2 H4.5 O S), 2(C2 H3 O S)'
_chemical_formula_sum            'C66 H69 Eu2 N18 O30 S6'
_chemical_formula_weight         2090.67
_chemical_name_systematic        'beautiful hen'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-03-07
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-03-09 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.308(6)
_cell_length_b                   19.968(5)
_cell_length_c                   16.327(3)
_cell_measurement_reflns_used    4456
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.752
_cell_measurement_theta_min      1.775
_cell_volume                     8903(3)
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution
'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            39581
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.752
_diffrn_reflns_theta_min         1.775
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.623
_exptl_absorpt_correction_T_max  0.727
_exptl_absorpt_correction_T_min  0.600
_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    1.560
_exptl_crystal_description       needle
_exptl_crystal_F_000             4212
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.640
_refine_diff_density_min         -1.141
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         12654
_refine_ls_number_restraints     1446
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1437
_refine_ls_R_factor_gt           0.0728
_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^)+(0.0835P)^2^+26.7550P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1676
_refine_ls_wR_factor_ref         0.2027
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6961
_reflns_number_total             12654
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra03642k2.cif
_cod_data_source_block           1_a
_cod_depositor_comments
'Adding full bibliography for 7240756--7240758.cif.'
_cod_database_code               7240758
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.727
_shelx_estimated_absorpt_t_min   0.600
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
O4 \\sim O5 \\sim O11 \\sim O008 \\sim O3 \\sim O6 \\sim O13 \\sim O15 \\sim O7
\\sim O1 \\sim O10 \\sim O8 \\sim O2 \\sim O9 \\sim O12 \\sim C8 \\sim C32
\\sim C26 \\sim C6 \\sim C11 \\sim C25 \\sim C10 \\sim C9 \\sim C27 \\sim C1
\\sim C2 \\sim C7 \\sim C23 \\sim C24 \\sim C12 \\sim C19 \\sim C4 \\sim C13
\\sim C3 \\sim C20 \\sim C14 \\sim C15 \\sim C18 \\sim C17 \\sim C21 \\sim C22
\\sim C16 \\sim C30 \\sim C29 \\sim C34 \\sim C31 \\sim C28 \\sim C5 \\sim N8
\\sim N4 \\sim N5 \\sim N3 \\sim N9 \\sim N2 \\sim N1 \\sim N6 \\sim N7 \\sim
S1 \\sim S4 \\sim S2 \\sim S3 \\sim S5: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 3.8A
3. Others
 Fixed Sof: S4(0.5) H34A(0.5) H34B(0.5) H34C(0.5) H34D(0.5) H34E(0.5)
 H34F(0.5) S2(0.5) S3(0.5) H31A(0.5) H31B(0.5) H31C(0.5) H28A(0.5) H28B(0.5)
 H28C(0.5) S5(0.5) H5A(0.5) H5B(0.5) H5C(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C9(H9A,H9B), C27(H27A,H27B)
4.b Aromatic/amide H refined with riding coordinates:
 N4(H4), N3(H3), N9(H9), C25(H25), C1(H1), C7(H7), C12(H12), C19(H19), C4(H4A),
  C3(H3A), C15(H15), C18(H18), C21(H21), C22(H22), C16(H16)
4.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C34(H34A,H34B,H34C), C34(H34D,H34E,
 H34F), C31(H31A,H31B,H31C), C28(H28A,H28B,H28C), C5(H5A,H5B,H5C)
;
_shelx_res_checksum              49949
_olex2_submission_special_instructions 'No special instructions were received'