Synthesis and antitumor mechanism of a new iron(iii) complex with 5,7-dichloro-2-methyl-8-quinolinol as ligands
Zou, Bi-Qun; Qin, Qi-Pin; Bai, Yu-Xia; Cao, Qian-Qian; Zhang, Ye; Liu, Yan-Cheng; Chen, Zhen-Feng; Liang, Hong; Med. Chem. Commun. 8 (2017) 633–; doi:10.1039/C6MD00644B

data_7119580
_publ_section_title
;
 Synthesis and antitumor mechanism of a new iron(iii) complex with
 5,7-dichloro-2-methyl-8-quinolinol as ligands
;
_journal_issue                   3
_journal_name_full               'Med. Chem. Commun.'
_journal_page_first              633
_journal_paper_doi               10.1039/C6MD00644B
_journal_volume                  8
_journal_year                    2017
_chemical_formula_moiety         'C20 H12 Cl5 Fe N2 O2'
_chemical_formula_sum            'C20 H12 Cl5 Fe N2 O2'
_chemical_formula_weight         545.42
_chemical_name_common            'Fe(III) complex 1'
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-01-09
_audit_creation_method
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  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_audit_update_record
;
2016-11-19 deposited with the CCDC.
2017-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 114.077(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   10.5841(2)
_cell_length_b                   29.3409(6)
_cell_length_c                   22.5449(6)
_cell_measurement_reflns_used    8561
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0970
_cell_measurement_theta_min      3.4940
_cell_volume                     6392.1(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XH, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0233
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9973
_diffrn_measured_fraction_theta_max 0.8517
_diffrn_measurement_details
;
  1 omega   51.00   76.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7048  178.0000    0.0000 25

  2 omega  -23.00   89.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7048   19.0000  150.0000 112

  3 omega  -11.00   82.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7048   77.0000  -30.0000 93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0172962000
_diffrn_orient_matrix_UB_12      0.0159002000
_diffrn_orient_matrix_UB_13      -0.0249311000
_diffrn_orient_matrix_UB_21      0.0234552000
_diffrn_orient_matrix_UB_22      -0.0149844000
_diffrn_orient_matrix_UB_23      -0.0233566000
_diffrn_orient_matrix_UB_31      -0.0605036000
_diffrn_orient_matrix_UB_32      -0.0103623000
_diffrn_orient_matrix_UB_33      -0.0044767000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27953
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.38
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    1.356
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'black crystals'
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3276
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     817
_refine_ls_number_reflns         13041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0323P)^2^+3.9519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                9323
_reflns_number_total             13041
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6md00644b2.cif
_cod_data_source_block           51a
_cod_depositor_comments          'Adding full bibliography for 7119580.cif.'
_cod_original_cell_volume        6392.1(2)
_cod_database_code               7119580
_chemical_oxdiff_formula         'C1 H1 N1 O1 Co1'
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32