New binuclear Ni(ii) metallates containing ONS chelators: synthesis, characterisation, DNA binding, DNA cleavage, protein binding, antioxidant activity, antimicrobial and in vitro cytotoxicity
Kalaiarasi, G.; Jain, Ruchi; Puschman, H.; Poorna Chandrika, S.; Preethi, K.; Prabhakaran, R.; New J. Chem. 41 (2017) 2543–; doi:10.1039/C6NJ03516G

data_7056013
_publ_section_title
;
 New binuclear Ni(ii) metallates containing ONS chelators: synthesis,
 characterisation, DNA binding, DNA cleavage, protein binding, antioxidant
 activity, antimicrobial and in vitro cytotoxicity
;
_journal_issue                   7
_journal_name_full               'New J. Chem.'
_journal_page_first              2543
_journal_paper_doi               10.1039/C6NJ03516G
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C56 H50 N6 Ni2 O4 P2 S2, 2(C3 H6 O)'
_chemical_formula_sum            'C62 H62 N6 Ni2 O6 P2 S2'
_chemical_formula_weight         1230.65
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-08-18
_audit_creation_method
;
Olex2 1.2-dev
(compiled 2015.06.29 svn.r3191 for OlexSys, GUI svn.r3563)
;
_audit_update_record
;
2016-10-20 deposited with the CCDC.
2017-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                102.602(5)
_cell_angle_beta                 91.453(5)
_cell_angle_gamma                101.450(6)
_cell_formula_units_Z            1
_cell_length_a                   9.6317(7)
_cell_length_b                   11.2106(7)
_cell_length_c                   13.6662(8)
_cell_measurement_reflns_used    6421
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      32.5100
_cell_measurement_theta_min      2.5710
_cell_volume                     1407.79(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.38.7t (release 04-09-2014 CrysAlis171 .NET)
(compiled Sep  4 2014,14:28:23)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.38.7t (release 04-09-2014 CrysAlis171 .NET)
(compiled Sep  4 2014,14:28:23)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.38.7t (release 04-09-2014 CrysAlis171 .NET)
(compiled Sep  4 2014,14:28:23)
;
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1511
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
  1 omega  -14.00   99.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9679    0.0000  -90.0000 113

  2 omega   21.00   97.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9679   77.0000  -90.0000 76

  3 omega  -22.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9679 -100.0000   90.0000 91

  4 omega    7.00   67.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9679 -100.0000    0.0000 60

  5 omega   10.00   71.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9679 -103.0000 -154.0000 61

  6 omega  -24.00   19.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9679 -100.0000  150.0000 43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0727933000
_diffrn_orient_matrix_UB_12      -0.0025406000
_diffrn_orient_matrix_UB_13      -0.0119019000
_diffrn_orient_matrix_UB_21      0.0151928000
_diffrn_orient_matrix_UB_22      0.0041302000
_diffrn_orient_matrix_UB_23      -0.0498133000
_diffrn_orient_matrix_UB_31      -0.0120522000
_diffrn_orient_matrix_UB_32      -0.0661209000
_diffrn_orient_matrix_UB_33      -0.0148342000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12955
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         1.903
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           35
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.38.7t (release 04-09-2014 CrysAlis171 .NET)
(compiled Sep  4 2014,14:28:23)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light green'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       irregular
_exptl_crystal_F_000             642
_exptl_crystal_recrystallization_method
'The material was recrystallised from a mixture of water and acetone by slow evaporation'
_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.181
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         6799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0401
_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^)+(0.0467P)^2^+0.9172P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1045
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5779
_reflns_number_total             6799
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj03516g2.cif
_cod_data_source_block           nipl16de
_cod_depositor_comments
'Adding full bibliography for 7056013--7056014.cif.'
_cod_database_code               7056013
_chemical_oxdiff_formula         'C62 H62 N6 Ni2 O6 P2 S2'
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C22(H22), C8(H8), C19(H19), C12(H12), C26(H26), C20(H20), C13(H13),
 C27(H27), C25(H25), C2(H2), C11(H11), C24(H24), C28(H28), C7(H7), C21(H21),
 C14(H14), C9(H9), C15(H15)
2.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
_shelx_res_checksum              93104
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2015-08-17
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id NiPL16DE
_olex2_submission_special_instructions 'No special instructions were received'