Exploring an azo-uracil based nickel(ii) complex for anticancer and phosphatase like activities
Ghosh, Subhasis; Daripa, Samrat; Shyam, Tandrim; Hira, Sumit Kumar; Das, Debasis; RSC Advances 16 (2026) 17895–17904; doi:10.1039/D6RA01587E

data_7251851
_publ_section_title
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 Exploring an azo-uracil based nickel(ii) complex for anticancer and
 phosphatase like activities
;
_journal_issue                   20
_journal_name_full               'RSC Advances'
_journal_page_first              17895
_journal_page_last               17904
_journal_paper_doi               10.1039/D6RA01587E
_journal_volume                  16
_journal_year                    2026
_chemical_formula_moiety         'C26 H24 N10 Ni O8, 7(H4 O2)'
_chemical_formula_sum            'C26 H52 N10 Ni O22'
_chemical_formula_weight         101.719
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2025-02-01
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-02-01 deposited with the CCDC.	2026-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                80.77(4)
_cell_angle_beta                 79.09(5)
_cell_angle_gamma                89.38(4)
_cell_formula_units_Z            1
_cell_length_a                   7.89(2)
_cell_length_b                   8.49(2)
_cell_length_c                   15.86(4)
_cell_measurement_reflns_used    3340
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.26
_cell_measurement_theta_min      4.67
_cell_volume                     1029(4)
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-beta (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.5823
_diffrn_measured_fraction_theta_max 0.5823
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.1214
_diffrn_reflns_Laue_measured_fraction_full 0.5823
_diffrn_reflns_Laue_measured_fraction_max 0.5823
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2688
_diffrn_reflns_point_group_measured_fraction_full 0.5823
_diffrn_reflns_point_group_measured_fraction_max 0.5823
_diffrn_reflns_theta_full        24.2618
_diffrn_reflns_theta_max         24.26
_diffrn_reflns_theta_min         5.15
_exptl_absorpt_coefficient_mu    0.450
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    0.164
_exptl_crystal_density_meas      1.430
_exptl_crystal_description       block
_exptl_crystal_F_000             50.400
_refine_diff_density_max         0.7700
_refine_diff_density_min         -0.9598
_refine_diff_density_rms         0.1464
_refine_ls_d_res_high            0.8648
_refine_ls_d_res_low             3.9562
_refine_ls_goodness_of_fit_ref   1.1506
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    41
_refine_ls_number_parameters     292
_refine_ls_number_reflns         1945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1506
_refine_ls_R_factor_all          0.1609
_refine_ls_R_factor_gt           0.1031
_refine_ls_shift/su_max          0.0023
_refine_ls_shift/su_mean         0.0005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0766P)^2^+3.2119P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2119
_refine_ls_wR_factor_ref         0.2471
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -8
_reflns_limit_k_max              9
_reflns_limit_k_min              -8
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                1234
_reflns_number_total             1945
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d6ra01587e2.cif
_cod_data_source_block           SG2_0m_a
_cod_original_cell_volume        1029(5)
_cod_database_code               7251851
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(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:
 O6(H6a,H6b), O3(H3d,H3e), O2(H2a,H2b), O4(H4d,H4e), O1(H1a,H1b), O5(H5a,H5b),
 O7(H7a,H7b)
2.b Aromatic/amide H refined with riding coordinates:
 N5(H5), C11(H11), C10(H10), C13(H13), C7(H7)
2.c Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C3(H3a,H3b,H3c)
2.d Idealised tetrahedral OH refined as rotating group:
 O11(H11a)
;
_olex2_submission_special_instructions 'No special instructions were received'