Synthesis and biological evaluation of heterocyclic hydrazone transition metal complexes as potential anticancer agents
jungang, deng; Yunpeng, Du; Wei, Chen; Xiang, Fu; Hang, Deng; RSC Adv.  (2016) –; doi:10.1039/C6RA23477A

data_7227096
_publ_section_title
;
 Synthesis and biological evaluation of heterocyclic hydrazone transition
 metal complexes as potential anticancer agents
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA23477A
_journal_year                    2016
_chemical_formula_moiety         'C34 H24 Cu N6 O4'
_chemical_formula_sum            'C34 H24 Cu N6 O4'
_chemical_formula_weight         644.13
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-08-20
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-08-25 deposited with the CCDC.
2016-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                70.196(5)
_cell_angle_beta                 80.076(5)
_cell_angle_gamma                61.321(5)
_cell_formula_units_Z            2
_cell_length_a                   11.839(3)
_cell_length_b                   12.193(4)
_cell_length_c                   13.482(4)
_cell_measurement_reflns_used    1384
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      20.80
_cell_measurement_theta_min      2.52
_cell_volume                     1606.3(8)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0963
_diffrn_reflns_av_unetI/netI     0.1613
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14323
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.61
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark blue'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             662
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6538
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.1699
_refine_ls_R_factor_gt           0.0723
_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^)+(0.0823P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1919
_reflns_number_gt                3201
_reflns_number_total             6538
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra23477a1.cif
_cod_data_source_block           mo_20141208_yf_zz_m1176_0m
_cod_database_code               7227096
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C33(H33), C27(H27), C5(H5), C34(H34), C25(H25), C10(H10), C16(H16),
 C4(H4A), C2(H2), C17(H17), C30(H30), C7(H7), C13(H13), C31(H31), C14(H14),
 C19(H19), C24(H24), C8(H8), C22(H22), C3(H3A), C20(H20)
2.b Idealised tetrahedral OH refined as rotating group:
 O4(H4), O3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'