Probing ferrocene-based thiosemicarbazones and their transition metal complexes as cholinesterase inhibitors
Jawaria, Rifat; Hussain, Mazhar; Ahmad, Hafiz Badaruddin; Ashraf, Muhammad; Hussain, Safdar; Naseer, Muhammad Moazzam; Khalid, Muhamamd; Hussain, Muhammad Ajaz; al-Rashida, Mariya; Tahir, Muhammad Nawaz; Asim, Sumreen; Shafiq, Zahid; Inorganica Chimica Acta 508 (2020) 119658–; doi:10.1016/j.ica.2020.119658

data_1564649
_publ_section_title
;
 Probing ferrocene-based thiosemicarbazones and their transition metal
 complexes as cholinesterase inhibitors
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119658
_journal_paper_doi               10.1016/j.ica.2020.119658
_journal_volume                  508
_journal_year                    2020
_chemical_formula_iupac          'C22 H24 Cl Fe N3 O S'
_chemical_formula_moiety         'C20 H20 Cl Fe N3 S, 0.5(C4 H8 O2)'
_chemical_formula_sum            'C22 H24 Cl Fe N3 O S'
_chemical_formula_weight         469.80
_chemical_name_systematic
;
((1Z)-N-((2-chlorobenzyl)carbamothioyl)ethanehydrazonoyl)ferrocene 
hemi1,4-Dioxane
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                77.556(3)
_cell_angle_beta                 62.550(2)
_cell_angle_gamma                74.000(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4519(6)
_cell_length_b                   10.9195(6)
_cell_length_c                   11.3018(8)
_cell_measurement_reflns_used    3766
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.000
_cell_measurement_theta_min      2.243
_cell_volume                     1094.38(12)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL-2014/6  (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 7.80
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17298
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.243
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         4768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0387P)^2^+0.4991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                3766
_reflns_number_total             4768
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ICA-2020-508-119658.CIF
_cod_data_source_block           I
_cod_database_code               1564649
_shelx_res_checksum              55756
_shelx_hkl_checksum              32455