#------------------------------------------------------------------------------
#$Date: 2021-05-05 11:58:27 +0300 (Wed, 05 May 2021) $
#$Revision: 264936 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/05/7060501.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7060501
loop_
_publ_author_name
'Kumar, Manish'
'Lal, Neetika'
'Luthra, Pratibha Mehta'
'Masram, Dhanraj T.'
_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/[σ²(Fo²)+(0.1497P)²] where P=(Fo²+2Fc²)/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 > 2σ(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
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni01 Ni 0.60750(7) 0.39760(5) 0.72207(3) 0.0405(3) Uani 1 1 d . . . . .
O1 O 0.3732(4) 0.4642(3) 0.7186(2) 0.0456(8) Uani 1 1 d . . . . .
O2 O 0.8370(4) 0.3270(3) 0.7502(2) 0.0457(8) Uani 1 1 d . . . . .
N3 N 0.6203(5) 0.5036(4) 0.8474(2) 0.0401(9) Uani 1 1 d . . . . .
N2 N 0.7213(5) 0.5642(4) 0.6747(3) 0.0436(9) Uani 1 1 d . . . . .
N4 N 0.5354(5) 0.2085(4) 0.7585(2) 0.0411(9) Uani 1 1 d . . . . .
N1 N 0.5890(6) 0.3270(4) 0.5883(3) 0.0482(10) Uani 1 1 d . . . . .
O3 O 1.0799(5) 0.3263(5) 0.6412(2) 0.0666(11) Uani 1 1 d . . . . .
H3A H 1.172121 0.366539 0.665531 0.100 Uiso 1 1 d G . . . .
H3B H 1.015599 0.333111 0.681615 0.100 Uiso 1 1 d G . . . .
C16 C 0.4796(7) 0.5671(5) 0.8619(3) 0.0453(11) Uani 1 1 d . . . . .
C24 C 0.6529(7) 0.0346(5) 0.8384(3) 0.0514(13) Uani 1 1 d . . . . .
C25 C 0.6697(6) 0.1534(4) 0.7964(3) 0.0399(10) Uani 1 1 d . . . . .
C26 C 0.3873(7) 0.1448(6) 0.7562(4) 0.0533(13) Uani 1 1 d . . . . .
H26 H 0.296083 0.182026 0.729813 0.064 Uiso 1 1 calc R . . . .
C6 C 0.7550(7) 0.5355(5) 0.5906(3) 0.0486(12) Uani 1 1 d . . . . .
C20 C 0.8298(6) 0.2236(5) 0.7924(3) 0.0455(11) Uani 1 1 d . . . . .
C11 C 0.3480(6) 0.5421(5) 0.7905(3) 0.0468(11) Uani 1 1 d . . . . .
C15 C 0.4623(8) 0.6553(5) 0.9405(4) 0.0564(14) Uani 1 1 d . . . . .
C5 C 0.6740(7) 0.4083(5) 0.5413(3) 0.0494(12) Uani 1 1 d . . . . .
C10 C 0.7822(7) 0.6834(5) 0.7201(4) 0.0509(12) Uani 1 1 d . . . . .
H10 H 0.757861 0.703931 0.777701 0.061 Uiso 1 1 calc R . . . .
C19 C 0.7469(7) 0.5277(5) 0.9089(3) 0.0508(12) Uani 1 1 d . . . . .
H19 H 0.843995 0.485029 0.899081 0.061 Uiso 1 1 calc R . . . .
C22 C 0.9473(8) 0.0603(6) 0.8815(4) 0.0611(15) Uani 1 1 d . . . . .
H22 H 1.041023 0.030816 0.910814 0.073 Uiso 1 1 calc R . . . .
C12 C 0.2022(7) 0.6042(6) 0.8048(4) 0.0618(15) Uani 1 1 d . . . . .
H12 H 0.113421 0.589203 0.760912 0.074 Uiso 1 1 calc R . . . .
C21 C 0.9632(7) 0.1731(6) 0.8371(3) 0.0536(13) Uani 1 1 d . . . . .
H21 H 1.068620 0.216867 0.837583 0.064 Uiso 1 1 calc R . . . .
C23 C 0.7957(8) -0.0075(6) 0.8823(4) 0.0613(15) Uani 1 1 d . . . . .
H23 H 0.786821 -0.082671 0.912452 0.074 Uiso 1 1 calc R . . . .
C27 C 0.3614(8) 0.0244(6) 0.7914(4) 0.0633(16) Uani 1 1 d . . . . .
H27 H 0.255091 -0.019686 0.786474 0.076 Uiso 1 1 calc R . . . .
C17 C 0.6020(9) 0.6756(6) 1.0038(4) 0.0657(17) Uani 1 1 d . . . . .
H17 H 0.597616 0.731863 1.056873 0.079 Uiso 1 1 calc R . . . .
C28 C 0.4916(8) -0.0291(5) 0.8333(4) 0.0633(15) Uani 1 1 d . . . . .
H28 H 0.473748 -0.108302 0.858679 0.076 Uiso 1 1 calc R . . . .
C4 C 0.6738(9) 0.3724(7) 0.4521(4) 0.0673(17) Uani 1 1 d . . . . .
H4 H 0.732149 0.428893 0.420124 0.081 Uiso 1 1 calc R . . . .
C13 C 0.1849(9) 0.6894(6) 0.8839(5) 0.0691(18) Uani 1 1 d . . . . .
H13 H 0.084918 0.728836 0.891342 0.083 Uiso 1 1 calc R . . . .
C7 C 0.8583(8) 0.6279(6) 0.5551(4) 0.0632(15) Uani 1 1 d . . . . .
H7 H 0.884370 0.606620 0.497826 0.076 Uiso 1 1 calc R . . . .
C14 C 0.3102(9) 0.7146(6) 0.9489(4) 0.0671(17) Uani 1 1 d . . . . .
H14 H 0.296094 0.772185 1.000175 0.081 Uiso 1 1 calc R . . . .
C1 C 0.5048(8) 0.2140(6) 0.5471(4) 0.0633(15) Uani 1 1 d . . . . .
H1 H 0.446020 0.158613 0.579557 0.076 Uiso 1 1 calc R . . . .
C9 C 0.8792(8) 0.7784(6) 0.6870(4) 0.0639(16) Uani 1 1 d . . . . .
H9 H 0.916187 0.862152 0.721204 0.077 Uiso 1 1 calc R . . . .
C3 C 0.5878(10) 0.2542(7) 0.4109(4) 0.076(2) Uani 1 1 d . . . . .
H3 H 0.589477 0.228468 0.350911 0.091 Uiso 1 1 calc R . . . .
C18 C 0.7427(9) 0.6135(6) 0.9876(3) 0.0637(16) Uani 1 1 d . . . . .
H18 H 0.835687 0.628252 1.028863 0.076 Uiso 1 1 calc R . . . .
C8 C 0.9209(9) 0.7498(7) 0.6048(5) 0.0737(18) Uani 1 1 d . . . . .
H8 H 0.990642 0.811567 0.582121 0.088 Uiso 1 1 calc R . . . .
C2 C 0.4997(9) 0.1737(7) 0.4573(4) 0.0729(19) Uani 1 1 d . . . . .
H2 H 0.437708 0.093967 0.429745 0.087 Uiso 1 1 calc R . . . .
C29 C 0.8624(16) 0.0651(12) 0.5662(11) 0.174(6) Uani 1 1 d . . . . .
H29A H 0.821669 0.015406 0.509546 0.262 Uiso 1 1 calc GR . . . .
H29B H 0.834084 0.158801 0.569392 0.262 Uiso 1 1 calc GR . . . .
H29C H 0.812723 0.022928 0.610743 0.262 Uiso 1 1 calc GR . . . .
O4 O 1.0493(17) 0.0620(9) 0.5802(9) 0.226(5) Uani 1 1 d . . . . .
H4A H 1.090713 0.137802 0.604123 0.339 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni01 O2 168.96(13) . . ?
O1 Ni01 N3 80.61(14) . . ?
O1 Ni01 N2 97.05(15) . . ?
O1 Ni01 N4 94.16(15) . . ?
O1 Ni01 N1 94.45(15) . . ?
O2 Ni01 N3 90.41(14) . . ?
O2 Ni01 N2 89.72(14) . . ?
O2 Ni01 N4 80.04(14) . . ?
O2 Ni01 N1 95.46(15) . . ?
N3 Ni01 N2 92.57(15) . . ?
N3 Ni01 N4 94.40(15) . . ?
N3 Ni01 N1 169.13(16) . . ?
N4 Ni01 N2 167.64(15) . . ?
N1 Ni01 N2 78.35(16) . . ?
N1 Ni01 N4 95.62(16) . . ?
C11 O1 Ni01 112.9(3) . . ?
C20 O2 Ni01 112.6(3) . . ?
C16 N3 Ni01 112.0(3) . . ?
C19 N3 Ni01 129.6(4) . . ?
C19 N3 C16 118.0(4) . . ?
C6 N2 Ni01 113.8(3) . . ?
C10 N2 Ni01 127.4(3) . . ?
C10 N2 C6 118.1(5) . . ?
C25 N4 Ni01 110.2(3) . . ?
C26 N4 Ni01 130.7(4) . . ?
C26 N4 C25 118.8(4) . . ?
C5 N1 Ni01 114.7(3) . . ?
C1 N1 Ni01 126.5(4) . . ?
C1 N1 C5 118.8(5) . . ?
N3 C16 C11 115.5(4) . . ?
N3 C16 C15 123.0(5) . . ?
C15 C16 C11 121.5(5) . . ?
C23 C24 C25 118.2(5) . . ?
C23 C24 C28 125.6(5) . . ?
C28 C24 C25 116.2(5) . . ?
N4 C25 C24 122.1(5) . . ?
N4 C25 C20 116.2(4) . . ?
C24 C25 C20 121.7(5) . . ?
N4 C26 C27 122.6(6) . . ?
N2 C6 C5 116.0(4) . . ?
N2 C6 C7 120.1(5) . . ?
C7 C6 C5 123.9(5) . . ?
O2 C20 C25 118.6(4) . . ?
O2 C20 C21 125.9(5) . . ?
C21 C20 C25 115.5(5) . . ?
O1 C11 C16 118.8(4) . . ?
O1 C11 C12 124.9(5) . . ?
C12 C11 C16 116.3(5) . . ?
C17 C15 C16 116.0(5) . . ?
C14 C15 C16 118.2(6) . . ?
C14 C15 C17 125.8(5) . . ?
N1 C5 C6 115.4(4) . . ?
N1 C5 C4 120.6(5) . . ?
C4 C5 C6 123.9(5) . . ?
N2 C10 C9 123.6(5) . . ?
N3 C19 C18 123.3(5) . . ?
C23 C22 C21 120.6(5) . . ?
C11 C12 C13 121.7(6) . . ?
C20 C21 C22 123.2(6) . . ?
C22 C23 C24 120.7(6) . . ?
C28 C27 C26 119.8(6) . . ?
C18 C17 C15 120.3(5) . . ?
C27 C28 C24 120.3(5) . . ?
C3 C4 C5 119.7(6) . . ?
C14 C13 C12 121.2(6) . . ?
C8 C7 C6 120.0(6) . . ?
C13 C14 C15 121.0(5) . . ?
N1 C1 C2 122.9(6) . . ?
C8 C9 C10 119.5(6) . . ?
C2 C3 C4 120.0(6) . . ?
C17 C18 C19 119.4(6) . . ?
C9 C8 C7 118.6(6) . . ?
C3 C2 C1 118.0(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni01 O1 2.045(3) . ?
Ni01 O2 2.054(3) . ?
Ni01 N3 2.061(4) . ?
Ni01 N2 2.085(4) . ?
Ni01 N4 2.083(4) . ?
Ni01 N1 2.079(4) . ?
O1 C11 1.302(6) . ?
O2 C20 1.285(6) . ?
N3 C16 1.356(6) . ?
N3 C19 1.317(6) . ?
N2 C6 1.352(6) . ?
N2 C10 1.320(6) . ?
N4 C25 1.365(6) . ?
N4 C26 1.312(6) . ?
N1 C5 1.354(7) . ?
N1 C1 1.315(7) . ?
C16 C11 1.443(7) . ?
C16 C15 1.417(7) . ?
C24 C25 1.420(7) . ?
C24 C23 1.400(8) . ?
C24 C28 1.402(8) . ?
C25 C20 1.441(7) . ?
C26 C27 1.384(8) . ?
C6 C5 1.453(8) . ?
C6 C7 1.400(7) . ?
C20 C21 1.384(7) . ?
C11 C12 1.385(7) . ?
C15 C17 1.408(9) . ?
C15 C14 1.405(9) . ?
C5 C4 1.377(7) . ?
C10 C9 1.367(7) . ?
C19 C18 1.386(7) . ?
C22 C21 1.391(8) . ?
C22 C23 1.361(9) . ?
C12 C13 1.409(9) . ?
C27 C28 1.359(8) . ?
C17 C18 1.355(9) . ?
C4 C3 1.360(10) . ?
C13 C14 1.344(10) . ?
C7 C8 1.370(9) . ?
C1 C2 1.388(8) . ?
C9 C8 1.346(9) . ?
C3 C2 1.355(10) . ?
C29 O4 1.511(14) . ?
