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_7060500
_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         'C34 H30 N6 Ni O6, C H4 O, H2 O'
_chemical_formula_sum            'C35 H36 N6 Ni O8'
_chemical_formula_weight         727.41
_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                107.700(5)
_cell_angle_beta                 107.784(7)
_cell_angle_gamma                90.635(5)
_cell_formula_units_Z            2
_cell_length_a                   9.9515(8)
_cell_length_b                   13.1974(6)
_cell_length_c                   14.5739(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1724.9(2)
_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_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.857
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.857
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25879
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.541
_diffrn_reflns_theta_min         3.703
_exptl_absorpt_coefficient_mu    0.623
_exptl_crystal_colour            greenish
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.073
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.0000(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         8265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          3.644
_refine_ls_shift/su_mean         0.082
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0841P)^2^+0.5089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1483
_refine_ls_wR_factor_ref         0.1696
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5830
_reflns_number_total             8265
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj06210c2.cif
_cod_data_source_block           ninalbip2
_cod_depositor_comments
'Adding full bibliography for 7060500--7060502.cif.'
_cod_database_code               7060500
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.970
_shelx_estimated_absorpt_t_min   0.952
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H33a,H33b} of C33, {H21a,H21b} of C21
 At 1.5 times of:
  All C(H,H,H) groups, {H32a,H32b} of C32, All O(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O7(0.5) H7a(0.5) H7b(0.5) O9(0.5) H9a(0.5) H9b(0.5)
3.a Free rotating group:
 O7(H7a,H7b), O9(H9a,H9b)
3.b Secondary CH2 refined with riding coordinates:
 C33(H33a,H33b), C21(H21a,H21b)
3.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C26(H26), C1(H1), C17(H17), C4(H4), C10(H10), C2(H2), C7(H7),
 C3(H3), C28(H28), C29(H29), C9(H9), C18(H18), C8(H8)
3.d Idealised Me refined as rotating group:
 C20(H20a,H20b,H20c), C22(H22a,H22b,H22c), C35(H35a,H35b,H35c), C34(H34a,H34b,
 H34c)
3.e Idealised tetrahedral OH refined as rotating group:
 O8(H8a)
;
_olex2_submission_special_instructions 'No special instructions were received'