Comparative DNA Binding Abilities and Phosphatase-Like Activities of Mono-, Di-, and Trinuclear Ni(II) Complexes: The Influence of Ligand Denticity, Metal-Metal Distance, and Coordinating Solvent/Anion on Kinetics Studies.
Bhardwaj, Vimal K.; Singh, Ajnesh; Inorganic chemistry 53 (2014) 10731–10742; doi:10.1021/ic501961d

data_4341486
_publ_section_title
;
 Comparative DNA Binding Abilities and Phosphatase-Like Activities of
 Mono-, Di-, and Trinuclear Ni(II) Complexes: The Influence of Ligand
 Denticity, Metal-Metal Distance, and Coordinating Solvent/Anion on
 Kinetics Studies.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10731
_journal_page_last               10742
_journal_paper_doi               10.1021/ic501961d
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C38 H36 N12 Ni2 O14'
_chemical_formula_sum            'C38 H36 N12 Ni2 O14'
_chemical_formula_weight         1002.21
_chemical_melting_point          ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.617(2)
_cell_angle_beta                 101.878(3)
_cell_angle_gamma                98.525(3)
_cell_formula_units_Z            2
_cell_length_a                   10.2820(5)
_cell_length_b                   11.0297(6)
_cell_length_c                   19.1468(10)
_cell_measurement_reflns_used    2256
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.53
_cell_volume                     2057.16(19)
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_molecular_graphics    'XP (Siemens)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008), OLEX2 (2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_source         'INCOATEC Imus micro-focus source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1690
_diffrn_reflns_av_sigmaI/netI    0.1687
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            44082
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    1.000
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flacks
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         8014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.2017
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0898P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1807
_reflns_number_gt                3628
_reflns_number_total             8014
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501961d_si_004.cif
_cod_data_source_block           vk18
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Triclinic' changed to 'triclinic' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_cell_volume        2057.16(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4341486