Copper(II) complexes of salicylaldehydes and 2-hydroxyphenones: Synthesis, Structure, Thermal decomposition study and Interaction with calf–thymus DNA and albumins.
Zianna, Ariadne; Psomas, George L.; Hatzidimitriou, Antonios; Lalia-Kantouri, Maria; RSC Adv.  (2015) –; doi:10.1039/C4RA16484A

data_7220195
_publ_section_title
;
 Copper(II) complexes of salicylaldehydes and 2-hydroxyphenones:
 Synthesis, Structure, Thermal decomposition study and Interaction with
 calf--thymus DNA and albumins.
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA16484A
_journal_year                    2015
_chemical_formula_moiety         'C26 H18 Cu1 O4'
_chemical_formula_sum            'C26 H18 Cu O4'
_chemical_formula_weight         457.97
_chemical_name_systematic        bis(2-hydroxy-benzophenone)copper(II)
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2014-11-14 deposited with the CCDC.
2015-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.310(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.7015(8)
_cell_length_b                   5.7571(3)
_cell_length_c                   19.9705(10)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    295
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1959.50(17)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17826
_diffrn_reflns_theta_full        25.003
_diffrn_reflns_theta_max         28.739
_diffrn_reflns_theta_min         2.238
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.147
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1638
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.0002176
_refine_ls_shift/su_mean         0.0000233
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Quasi-Unit weights 
 W = 1.0 or 1./4Fsq 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0909
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0845
_reflns_limit_h_max              22
_reflns_limit_h_min              -25
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                1638
_reflns_number_total             2435
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            c4ra16484a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/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 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        1959.50(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C26 H18 Cu1 O4'
_cod_database_code               7220195