Two hydrazone Copper (II) complexes: Synthesis, crystal structure, cytotoxicity, and action mechanism
hu, kun; Zhou, Guimei; Zhang, Zhong; Li, Jingui; Li, Feiyan; Liang, Fupei; RSC Adv.  (2016) –; doi:10.1039/C6RA03478K

data_7224823
_publ_section_title
;
 Two hydrazone Copper (II) complexes: Synthesis, crystal structure,
 cytotoxicity, and action mechanism
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA03478K
_journal_year                    2016
_chemical_formula_moiety         'C18 H14 Cu N4 O6'
_chemical_formula_sum            'C18 H14 Cu N4 O6'
_chemical_formula_weight         445.88
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-11-09
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_audit_update_record
;
2015-12-09 deposited with the CCDC.
2016-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.222(11)
_cell_angle_beta                 90.699(12)
_cell_angle_gamma                91.171(12)
_cell_formula_units_Z            4
_cell_length_a                   6.9484(11)
_cell_length_b                   15.176(2)
_cell_length_c                   16.475(2)
_cell_measurement_reflns_used    2320
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7661
_cell_measurement_theta_min      2.9265
_cell_volume                     1736.8(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_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
;
XL, 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_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -76.00  -48.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7229 -178.0000 -150.0000 56

  2 omega  -60.00   -6.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7229  -57.0000   30.0000 108

  3 omega  -10.00   87.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1291   77.0000  -90.0000 194

  4 omega  -46.00    7.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1291  -57.0000 -150.0000 106

  5 omega    6.00   85.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1291   77.0000    0.0000 158

  6 omega  -46.00   47.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1291  -77.0000  150.0000 186

  7 omega   34.00   65.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1291 -178.0000  150.0000 62

  8 omega   -4.00   89.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1291   38.0000 -180.0000 186
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0489347000
_diffrn_orient_matrix_UB_12      -0.0372163000
_diffrn_orient_matrix_UB_13      -0.0163898000
_diffrn_orient_matrix_UB_21      -0.0231458000
_diffrn_orient_matrix_UB_22      -0.0250103000
_diffrn_orient_matrix_UB_23      0.0348748000
_diffrn_orient_matrix_UB_31      -0.0865782000
_diffrn_orient_matrix_UB_32      -0.0132194000
_diffrn_orient_matrix_UB_33      -0.0192104000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_unetI/netI     0.1292
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17362
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.93
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.306
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         7094
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1507
_refine_ls_R_factor_gt           0.0861
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0503P)^2^+1.6923P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1625
_refine_ls_wR_factor_ref         0.1925
_reflns_number_gt                3965
_reflns_number_total             7094
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra03478k2.cif
_cod_data_source_block           1020-hk-lx-1aaa
_cod_database_code               7224823
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32