Impact of copper and iron binding properties on the anticancer activity of 8-hydroxyquinoline derived Mannich bases.
Pape, Veronika F. S.; May, Nóra V; Gál, G Tamás; Szatmári, István; Szeri, Flóra; Fülöp, Ferenc; Szakács, Gergely; Enyedy, Éva A; Dalton transactions (Cambridge, England : 2003) 47 (2018) 17032–17045; doi:10.1039/c8dt03088j

data_7048000
_publ_section_title
;
 Impact of copper and iron binding properties on the anticancer activity
 of 8-hydroxyquinoline derived Mannich bases.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17032
_journal_page_last               17045
_journal_paper_doi               10.1039/c8dt03088j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C30 H36 Cu N4 O2, 2(Cl)'
_chemical_formula_sum            'C30 H36 Cl2 Cu N4 O2'
_chemical_formula_weight         619.07
_chemical_name_systematic
; 
bis(7-(piperidin-1-ylmethyl)quinolin-8-ol)-copper(II) dichlorid
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-09-18 deposited with the CCDC.
2018-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.408(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.5336(2)
_cell_length_b                   10.8906(4)
_cell_length_c                   20.7810(7)
_cell_measurement_reflns_used    5907
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      58.86
_cell_measurement_theta_min      7.06
_cell_volume                     1478.22(9)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'Mercury (Macrae, 2006)'
_computing_publication_material  'Spek, A.L. (2003). J.Appl.Cryst. 36,7-13.'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Sir2014 (Burla, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_details
;
 scan:  N=1,PHI=0.0,CHI=40.0,OMEGA=5.0,185.0,5.0,COUPLE=0.00                   
 scan:  N=2,PHI=90.0,CHI=40.0,OMEGA=38.0,173.0,5.0,COUPLE=0.00                 
 scan:  N=3,PHI=0.0,CHI=0.0,OMEGA=20.0,200.0,5.0,COUPLE=0.00                   
 scan:  N=4,PHI=90.0,CHI=0.0,OMEGA=20.0,160.0,5.0,COUPLE=0.00                  
 Orientation Matrix:
    UB11 -0.1271 UB12 -0.0201 UB13  0.0237
    UB21 -0.0002 UB22 -0.0844 UB23 -0.0189
    UB31  0.0854 UB32 -0.0300 UB33  0.0374
    Matrix type: 'd*Trek'
;
_diffrn_measurement_device       RAXIS-RAPID
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       RX
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_Laue_measured_fraction_full 0.937
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10477
_diffrn_reflns_point_group_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        58.881
_diffrn_reflns_theta_max         58.881
_diffrn_reflns_theta_min         7.057
_exptl_absorpt_coefficient_mu    2.973
_exptl_absorpt_correction_T_max  0.9085
_exptl_absorpt_correction_T_min  0.6680
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 T.Higashi, Numerical Absorption Correction, NUMABS, 2002
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_description       Block
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         1982
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.1542
_refine_ls_R_factor_gt           0.0965
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0634P)^2^+7.3639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1839
_refine_ls_wR_factor_ref         0.2482
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1233
_reflns_number_total             1982
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03088j2.cif
_cod_data_source_block           shelx_CCDC3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7047997--7048001.cif.
;
_cod_database_code               7048000
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.524
_shelx_estimated_absorpt_t_max   0.755
_shelx_res_checksum              66542