Water Soluble Transition metal [Ni(II), Cu(II) and Zn(II)] Complexes of N–Phthaloylglycinate bis(diaminocyclohexane). DNA Binding, pBR322 Cleavage and Cytotoxicity
Khursheed, Salman; Siddique, Hifzur R.; Tabassum, Sartaj; Arjmand, Farukh; Dalton Transactions  (2022) –; doi:10.1039/D2DT01312F

data_7710687
_publ_section_title
;
 Water Soluble Transition metal [Ni(II), Cu(II) and Zn(II)] Complexes of
 N--Phthaloylglycinate bis(diaminocyclohexane). DNA Binding, pBR322
 Cleavage and Cytotoxicity
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01312F
_journal_year                    2022
_chemical_formula_moiety         'C12 H30 N4 O2 Zn, 2(C10 H6 N O4), 2(H2 O)'
_chemical_formula_sum            'C32 H46 N6 O12 Zn'
_chemical_formula_weight         772.12
_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             2021-12-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2021-12-15 deposited with the CCDC.	2022-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                84.7290(10)
_cell_angle_beta                 78.9700(10)
_cell_angle_gamma                88.7750(10)
_cell_formula_units_Z            1
_cell_length_a                   7.34210(10)
_cell_length_b                   8.85610(10)
_cell_length_c                   14.57880(10)
_cell_measurement_reflns_used    28123
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0120
_cell_measurement_theta_min      2.2970
_cell_volume                     926.495(18)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            53739
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.459
_diffrn_reflns_theta_min         2.309
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       block
_exptl_crystal_F_000             406
_refine_diff_density_max         0.923
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         4092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0629P)^2^+0.4691P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1251
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3551
_reflns_number_total             4092
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01312f2.cif
_cod_data_source_block           ov_pthzndch
_cod_original_cell_volume        926.496(18)
_cod_database_code               7710687
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O007(H00U,H00V)
2.b Rotating group:
 O002(H00A,H00B)
2.c Ternary CH refined with riding coordinates:
 C00H(H00H), C00J(H00J)
2.d Secondary CH2 refined with riding coordinates:
 N005(H00C,H00D), C00D(H00O,H00P), C00G(H00E,H00F), C00K(H00G,H00I), C00N(H00K,
 H00L), C00O(H00M,H00N)
2.e Aromatic/amide H refined with riding coordinates:
 C00L(H00Q), C00M(H00R), C00P(H00S), C00Q(H00T)
;
_shelx_res_checksum              71701
_shelx_hkl_checksum              23359
_olex2_submission_special_instructions 'No special instructions were received'