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_7220197
_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         'C16 H16 Cu1 N2 O10'
_chemical_formula_sum            'C16 H16 Cu N2 O10'
_chemical_formula_weight         459.86
_chemical_name_systematic
'bis(2-hydroxy-5-nitro-benzaldehydato)-bisdimethanol copper(II)'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                93.397(3)
_cell_angle_beta                 94.312(3)
_cell_angle_gamma                102.049(3)
_cell_formula_units_Z            1
_cell_length_a                   5.2245(3)
_cell_length_b                   7.5079(5)
_cell_length_c                   11.9914(7)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    296
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     457.34(5)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_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      296
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  Unknown
_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       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6107
_diffrn_reflns_theta_full        25.088
_diffrn_reflns_theta_max         32.582
_diffrn_reflns_theta_min         3.151
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.255
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             235
_exptl_crystal_size_max          0.382
_exptl_crystal_size_mid          0.378
_exptl_crystal_size_min          0.134
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2506
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.0002394
_refine_ls_shift/su_mean         0.0000263
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 2.95 3.74 1.36 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0804
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0772
_reflns_limit_h_max              7
_reflns_limit_h_min              -7
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                2506
_reflns_number_total             3205
_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        457.34(3)
_cod_original_formula_sum        'C16 H16 Cu1 N2 O10'
_cod_database_code               7220197