Synthesis, crystal structure, cytotoxicity and action mechanism of Zn(ii) and Mn(ii) complexes with 4-([2,2′:6′,2′′-terpyridin]-4′-yl)-N,N-diethylaniline as a ligand
Zou, Hua-Hong; Wei, Jun-Guang; Qin, Xiao-Huan; Mo, Shun-Gui; Qin, Qi-Pin; Liu, Yan-Cheng; Liang, Fu-Pei; Zhang, Yun-Liang; Chen, Zhen-Feng; Med. Chem. Commun. 7 (2016) 1132–; doi:10.1039/C6MD00098C

data_7118953
_publ_section_title
;
 Synthesis, crystal structure, cytotoxicity and action mechanism of Zn(ii)
 and Mn(ii) complexes with
 4-([2,2&#x2032;:6&#x2032;,2&#x2032;&#x2032;-terpyridin]-4&#x2032;-yl)-N,N-diethylaniline
 as a ligand
;
_journal_issue                   6
_journal_name_full               'Med. Chem. Commun.'
_journal_page_first              1132
_journal_paper_doi               10.1039/C6MD00098C
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C25 H24 N6 O6 Zn'
_chemical_formula_sum            'C25 H24 N6 O6 Zn'
_chemical_formula_weight         569.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2015-11-07
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-12-15 deposited with the CCDC.
2016-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.424(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9747(9)
_cell_length_b                   15.8152(6)
_cell_length_c                   14.1457(10)
_cell_measurement_reflns_used    1259
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.8430
_cell_measurement_theta_min      3.1800
_cell_volume                     2439.2(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
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0233
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9987
_diffrn_measurement_details
;
  1 omega  -92.00   24.00   1.0000    1.7300
omega____ theta____ kappa____ phi______ frames
    -      -18.6266  -19.0000  120.0000 116

  2 omega   34.00   60.00   1.0000    1.7300
omega____ theta____ kappa____ phi______ frames
    -       18.7048   57.0000   30.0000 26
;
_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      0.0252345000
_diffrn_orient_matrix_UB_12      -0.0286371000
_diffrn_orient_matrix_UB_13      -0.0244884000
_diffrn_orient_matrix_UB_21      0.0112951000
_diffrn_orient_matrix_UB_22      0.0340525000
_diffrn_orient_matrix_UB_23      -0.0274800000
_diffrn_orient_matrix_UB_31      0.0589003000
_diffrn_orient_matrix_UB_32      0.0057263000
_diffrn_orient_matrix_UB_33      0.0409592000
_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  0.0209
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3510
_diffrn_reflns_theta_full        26.3684
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.16
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27306
_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            brown
_exptl_crystal_density_diffrn    1.5518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1177.7593
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.5885
_refine_diff_density_min         -0.8209
_refine_diff_density_rms         0.1908
_refine_ls_d_res_high            0.8001
_refine_ls_d_res_low             6.4400
_refine_ls_goodness_of_fit_ref   1.0081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    21
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2103
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0081
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0923P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1467
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                1680
_reflns_number_total             2103
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c6md00098c2.cif
_cod_data_source_block           112
_cod_depositor_comments
'Adding full bibliography for 7118953--7118954.cif.'
_cod_database_code               7118953
_reflns_odcompleteness_completeness 83.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17a,H17b)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C11(H11), C10(H10), C16(H16), C4(H4), C6(H6), C5(H5)
2.c Idealised Me refined as rotating group:
 C18(H18a,H18b,H18c)
;
_olex2_submission_special_instructions 'No special instructions were received'