Exploring the binding and cleavage activities of nickelII complexes towards DNA and proteins
Kumar, Manish; Lal, Neetika; Luthra, Pratibha Mehta; Masram, Dhanraj T.; New Journal of Chemistry 45 (2021) 6693–6708; doi:10.1039/D0NJ06210C

data_7060501
_publ_section_title
;
 Exploring the binding and cleavage activities of nickelII complexes
 towards DNA and proteins
;
_journal_issue                   15
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6693
_journal_page_last               6708
_journal_paper_doi               10.1039/D0NJ06210C
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C28 H20 N4 Ni O2, H2 O, C H4 O'
_chemical_formula_sum            'C29 H26 N4 Ni O4'
_chemical_formula_weight         553.25
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-05-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-11-12 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                98.035(11)
_cell_angle_beta                 95.492(14)
_cell_angle_gamma                93.658(14)
_cell_formula_units_Z            2
_cell_length_a                   8.0970(15)
_cell_length_b                   9.8370(14)
_cell_length_c                   15.489(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1212.2(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.870
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1704
_diffrn_reflns_av_unetI/netI     0.1282
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17832
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.891
_diffrn_reflns_theta_min         3.415
_exptl_absorpt_coefficient_mu    0.846
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.300
_refine_diff_density_min         -1.232
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         6103
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.0946
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1497P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2327
_refine_ls_wR_factor_ref         0.2876
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3559
_reflns_number_total             6103
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj06210c2.cif
_cod_data_source_block           nihydro8
_cod_depositor_comments
'Adding full bibliography for 7060500--7060502.cif.'
_cod_original_cell_volume        1212.3(3)
_cod_database_code               7060501
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O3(H3a,H3b)
2.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C10(H10), C19(H19), C22(H22), C12(H12), C21(H21), C23(H23),
 C27(H27), C17(H17), C28(H28), C4(H4), C13(H13), C7(H7), C14(H14), C1(H1),
 C9(H9), C3(H3), C18(H18), C8(H8), C2(H2)
2.c Idealised Me refined as rotating group:
 C29(H29a,H29b,H29c)
2.d Idealised tetrahedral OH refined as rotating group:
 O4(H4a)
;
_olex2_submission_special_instructions 'No special instructions were received'