Synthesis, spectroscopic investigation, and DFT study of N,N'-disubstituted ferrocene-based thiourea complexes as potent anticancer agents.
Asghar, Faiza; Fatima, Saira; Rana, Sadaf; Badshah, Amin; Butler, Ian S.; Tahir, Muhammad Nawaz; Dalton transactions (Cambridge, England : 2003) 47 (2018) 1868–1878; doi:10.1039/c7dt04090c

data_7045146
_publ_section_title
;
 Synthesis, spectroscopic investigation, and DFT study of
 N,N'-disubstituted ferrocene-based thiourea complexes as potent
 anticancer agents.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1868
_journal_page_last               1878
_journal_paper_doi               10.1039/c7dt04090c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C26 H24 Fe N2 O S'
_chemical_formula_weight         468.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-07-07 deposited with the CCDC.
2017-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                86.572(3)
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_cell_angle_gamma                67.142(3)
_cell_formula_units_Z            2
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_cell_length_b                   10.7912(8)
_cell_length_c                   10.9044(8)
_cell_measurement_temperature    296(2)
_cell_volume                     1067.83(14)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.980
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.980
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_diffrn_reflns_theta_max         27.158
_diffrn_reflns_theta_min         2.693
_exptl_absorpt_coefficient_mu    0.826
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_exptl_crystal_size_min          0.280
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4627
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0382
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+0.3550P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
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_reflns_number_gt                4103
_reflns_number_total             4627
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04090c3.cif
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_cod_depositor_comments          'Adding full bibliography for 7045146.cif.'
_cod_original_cell_volume        1067.83(13)
_cod_database_code               7045146
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.734
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