#------------------------------------------------------------------------------
#$Date: 2015-11-28 09:34:10 +0200 (Sat, 28 Nov 2015) $
#$Revision: 170586 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/33/7223363.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_7223363
loop_
_publ_author_name
'Raj Kumar, Ramasamy'
'Ramesh, Rengan'
_publ_section_title
;
 Synthesis, molecular structure and electrochemical properties of
 nickel(ii) benzhydrazone complexes: influence of ligand substitution on
 DNA/protein interaction, antioxidant activity and cytotoxicity
;
_journal_issue                   123
_journal_name_full               'RSC Adv.'
_journal_page_first              101932
_journal_paper_doi               10.1039/C5RA19530F
_journal_volume                  5
_journal_year                    2015
_chemical_formula_moiety         'C26 H22 N4 Ni O4 S2'
_chemical_formula_sum            'C26 H22 N4 Ni O4 S2'
_chemical_formula_weight         577.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-10 deposited with the CCDC.
2015-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.169(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.5191(10)
_cell_length_b                   5.4599(4)
_cell_length_c                   18.3237(14)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      25
_cell_volume                     1285.09(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Smart apex II'
_diffrn_measurement_method       'Ω and π scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14043
_diffrn_reflns_theta_full        30.39
_diffrn_reflns_theta_max         30.39
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.958
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.226
_refine_ls_extinction_coef       0.046(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         3830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0545
_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/[σ²(Fo²)+(0.0721P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1512
_reflns_number_gt                2054
_reflns_number_total             3876
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra19530f2.cif
_cod_data_source_block           rrk413_0m
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7223363
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ni1 Ni 0.0000 0.0000 0.0000 0.0523(2) Uani 1 2 d S
S1 S 0.22176(6) 0.72011(14) -0.03241(4) 0.0589(3) Uani 1 1 d .
O1 O 0.09707(17) 0.0155(3) 0.09592(12) 0.0564(5) Uani 1 1 d .
O2 O 0.47011(18) 0.3344(5) 0.38441(14) 0.0794(7) Uani 1 1 d .
N1 N 0.07137(18) 0.2674(4) -0.02024(14) 0.0513(6) Uani 1 1 d .
N2 N 0.15710(18) 0.3390(4) 0.04125(13) 0.0522(6) Uani 1 1 d .
C1 C 0.1624(2) 0.1950(5) 0.09998(17) 0.0499(7) Uani 1 1 d .
C2 C 0.2448(2) 0.2366(5) 0.17312(17) 0.0496(7) Uani 1 1 d .
C3 C 0.2576(2) 0.0760(5) 0.23440(19) 0.0574(8) Uani 1 1 d .
H3 H 0.2136 -0.0586 0.2284 0.069 Uiso 1 1 calc R
C4 C 0.3331(3) 0.1111(6) 0.30306(19) 0.0638(8) Uani 1 1 d .
H4 H 0.3402 0.0009 0.3431 0.077 Uiso 1 1 calc R
C5 C 0.3997(2) 0.3117(6) 0.31335(18) 0.0580(8) Uani 1 1 d .
C8 C 0.5390(3) 0.5377(8) 0.3992(3) 0.1064(16) Uani 1 1 d .
H8C H 0.5792 0.5346 0.3643 0.160 Uiso 1 1 calc R
H8A H 0.5848 0.5290 0.4511 0.160 Uiso 1 1 calc R
H8B H 0.4995 0.6868 0.3923 0.160 Uiso 1 1 calc R
C6 C 0.3890(3) 0.4724(5) 0.2530(2) 0.0618(8) Uani 1 1 d .
H6 H 0.4337 0.6056 0.2589 0.074 Uiso 1 1 calc R
C7 C 0.3124(2) 0.4351(5) 0.18425(18) 0.0576(8) Uani 1 1 d .
H7 H 0.3056 0.5451 0.1442 0.069 Uiso 1 1 calc R
C9 C 0.0540(2) 0.3916(5) -0.08350(16) 0.0511(7) Uani 1 1 d .
H9 H -0.0031 0.3432 -0.1243 0.061 Uiso 1 1 calc R
C10 C 0.1128(2) 0.5947(5) -0.09774(16) 0.0492(6) Uani 1 1 d .
C11 C 0.2320(3) 0.9310(6) -0.09817(19) 0.0611(8) Uani 1 1 d .
H11 H 0.2839 1.0496 -0.0879 0.073 Uiso 1 1 calc R
C12 C 0.1578(2) 0.9089(6) -0.16629(18) 0.0617(8) Uani 1 1 d .
H12 H 0.1528 1.0092 -0.2083 0.074 Uiso 1 1 calc R
C13 C 0.0884(2) 0.7167(5) -0.16686(18) 0.0589(8) Uani 1 1 d .
H13 H 0.0321 0.6762 -0.2093 0.071 Uiso 1 1 calc R
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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
O1 Ni1 O1 180.0 . 3
O1 Ni1 N1 96.09(9) . 3
O1 Ni1 N1 83.91(9) 3 3
O1 Ni1 N1 83.91(9) . .
O1 Ni1 N1 96.09(9) 3 .
N1 Ni1 N1 180.0 3 .
C11 S1 C10 91.02(15) . .
C1 O1 Ni1 110.95(18) . .
C5 O2 C8 118.5(3) . .
C9 N1 N2 116.5(2) . .
C9 N1 Ni1 129.1(2) . .
N2 N1 Ni1 114.37(17) . .
C1 N2 N1 108.2(2) . .
O1 C1 N2 122.6(3) . .
O1 C1 C2 118.3(2) . .
N2 C1 C2 119.1(2) . .
C7 C2 C3 117.5(3) . .
C7 C2 C1 122.0(3) . .
C3 C2 C1 120.5(3) . .
C4 C3 C2 121.6(3) . .
C4 C3 H3 119.2 . .
C2 C3 H3 119.2 . .
C3 C4 C5 120.1(3) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
O2 C5 C6 125.2(3) . .
O2 C5 C4 115.6(3) . .
C6 C5 C4 119.2(3) . .
O2 C8 H8C 109.5 . .
O2 C8 H8A 109.5 . .
H8C C8 H8A 109.5 . .
O2 C8 H8B 109.5 . .
H8C C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C6 C5 120.0(3) . .
C7 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
C6 C7 C2 121.5(3) . .
C6 C7 H7 119.2 . .
C2 C7 H7 119.2 . .
N1 C9 C10 127.5(3) . .
N1 C9 H9 116.2 . .
C10 C9 H9 116.2 . .
C13 C10 C9 123.6(3) . .
C13 C10 S1 110.8(2) . .
C9 C10 S1 125.6(2) . .
C12 C11 S1 113.3(2) . .
C12 C11 H11 123.4 . .
S1 C11 H11 123.4 . .
C11 C12 C13 112.2(3) . .
C11 C12 H12 123.9 . .
C13 C12 H12 123.9 . .
C10 C13 C12 112.7(3) . .
C10 C13 H13 123.6 . .
C12 C13 H13 123.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 1.839(2) .
Ni1 O1 1.839(2) 3
Ni1 N1 1.850(2) 3
Ni1 N1 1.850(2) .
S1 C11 1.703(3) .
S1 C10 1.724(3) .
O1 C1 1.306(3) .
O2 C5 1.358(4) .
O2 C8 1.419(4) .
N1 C9 1.300(3) .
N1 N2 1.397(3) .
N2 C1 1.317(3) .
C1 C2 1.469(4) .
C2 C7 1.392(4) .
C2 C3 1.392(4) .
C3 C4 1.364(4) .
C3 H3 0.9300 .
C4 C5 1.393(4) .
C4 H4 0.9300 .
C5 C6 1.384(4) .
C8 H8C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C6 C7 1.374(4) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C9 C10 1.435(4) .
C9 H9 0.9300 .
C10 C13 1.377(4) .
C11 C12 1.341(4) .
C11 H11 0.9300 .
C12 C13 1.406(4) .
C12 H12 0.9300 .
C13 H13 0.9300 .
