Nickel(ii)–naproxen mixed-ligand complexes: synthesis, structure, antioxidant activity and interaction with albumins and calf-thymus DNA
Totta, Xanthippi; Hatzidimitriou, Antonios G.; Papadopoulos, Athanasios N.; Psomas, George; New Journal of Chemistry 41 (2017) 4478–; doi:10.1039/C7NJ00257B

data_7059097
_publ_section_title
;
 Nickel(ii)--naproxen mixed-ligand complexes: synthesis, structure,
 antioxidant activity and interaction with albumins and calf-thymus DNA
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4478
_journal_paper_doi               10.1039/C7NJ00257B
_journal_volume                  41
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C40 H36 N2 Ni1 O7'
_chemical_formula_sum            'C40 H36 N2 Ni O7'
_chemical_formula_weight         715.44
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2017-01-19 deposited with the CCDC.
2017-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.293(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.6743(3)
_cell_length_b                   5.6824(2)
_cell_length_c                   30.9646(9)
_cell_measurement_reflns_used    274
_cell_measurement_temperature    294
_cell_measurement_theta_max      30
_cell_measurement_theta_min      15
_cell_volume                     1701.79(9)
_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      294
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_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  0.026
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            21296
_diffrn_reflns_theta_full        25.934
_diffrn_reflns_theta_max         26.463
_diffrn_reflns_theta_min         0.658
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.552
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.132
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.32
_refine_ls_abs_structure_details 'Flack (1983), 3083 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.015(13)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0736
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         5527
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.0015887
_refine_ls_shift/su_mean         0.0000464
_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: 
 1.98 2.47 0.771 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0787
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0734
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              6
_reflns_limit_k_min              -7
_reflns_limit_l_max              38
_reflns_limit_l_min              0
_reflns_number_gt                5527
_reflns_number_total             6936
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            c7nj00257b2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1701.79(5)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C40 H36 N2 Ni1 O7'
_cod_database_code               7059097