Four related Mixed-Ligand Nickel(II) Complexes: Effect of Steric Encumbrance on the Structure, DNA/BSA binding, DNA cleavage and Cytotoxicity
Gao, Chun-Yan; Ma, Zhong-Ying; Zhang, Yong-Po; Li, Si-Tong; Gu, Wen; Liu, Xin; Tian, Jin-Lei; Xu, Jing-Yuan; Zhao, Jin-Zhong; Yan, Shi-Ping; RSC Adv.  (2015) –; doi:10.1039/C4RA16755D

data_7219970
_publ_section_title
;
 Four related Mixed-Ligand Nickel(II) Complexes: Effect of Steric
 Encumbrance on the Structure, DNA/BSA binding, DNA cleavage and
 Cytotoxicity
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA16755D
_journal_year                    2015
_chemical_formula_moiety         'C37 H29 Cl2 N7 Ni O5'
_chemical_formula_sum            'C37 H29 Cl2 N7 Ni O5'
_chemical_formula_weight         781.26
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-11-12 deposited with the CCDC.
2015-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.90(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5063(15)
_cell_length_b                   22.913(5)
_cell_length_c                   20.750(4)
_cell_measurement_reflns_used    5802
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      29.1868
_cell_measurement_theta_min      2.8365
_cell_volume                     3564.3(13)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26371
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  0.9707
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.425
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         6271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1030P)^2^+4.3028P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1753
_refine_ls_wR_factor_ref         0.1897
_reflns_number_gt                4937
_reflns_number_total             6271
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra16755d2.cif
_cod_data_source_block           cc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 3105 2015-03-04 15:46:00Z robertas 
;
_cod_original_cell_volume        3564.2(12)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7219970