#------------------------------------------------------------------------------
#$Date: 2018-09-26 05:29:44 +0200 (Wed 26 de Sep de 2018) $
#$Revision: 211175 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/25/8102576.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_8102576
loop_
_publ_author_name
'Yu-Ting Wang'
'Hui-Ling Li'
'Jian-Ge Wang'
_publ_section_title
;
 Crystal structure of
 bis[1-(2-hydroxybenzylidene)thiosemicarbazido]nickel(II) dinitrate,
 [Ni(C8H9N3OS)2](NO3)2
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              79
_journal_volume                  225
_journal_year                    2010
_chemical_formula_sum            'C16 H18 N8 Ni O8 S2'
_chemical_formula_weight         573.21
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.5820(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.964(2)
_cell_length_b                   9.8343(11)
_cell_length_c                   14.1222(16)
_cell_measurement_reflns_used    3243
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.16
_cell_measurement_theta_min      2.40
_cell_volume                     2335.6(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8010
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    1.070
_exptl_absorpt_correction_T_max  0.8308
_exptl_absorpt_correction_T_min  0.7538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0307P)²+2.6515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0701
_reflns_number_gt                1872
_reflns_number_total             2180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2794.cff
_cod_data_source_block           bb
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        2335.7(5)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               8102576
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.0000 0.66876(4) 0.2500 0.03046(12) Uani 1 2 d S . .
S1 S 0.09345(4) 0.82925(6) 0.35077(4) 0.04541(17) Uani 1 1 d . . .
O1 O -0.05731(8) 0.50872(14) 0.15078(11) 0.0377(3) Uani 1 1 d . . .
H1 H -0.1004 0.4966 0.1433 0.057 Uiso 1 1 d R . .
O2 O 0.20423(10) 0.4499(2) 0.35560(13) 0.0632(5) Uani 1 1 d . . .
O3 O 0.31858(10) 0.3952(2) 0.46181(13) 0.0648(5) Uani 1 1 d . . .
O4 O 0.22372(10) 0.4393(2) 0.51476(13) 0.0669(6) Uani 1 1 d . . .
N1 N 0.07648(9) 0.66285(16) 0.17306(12) 0.0305(4) Uani 1 1 d . . .
N2 N 0.12176(10) 0.77970(18) 0.18147(13) 0.0387(4) Uani 1 1 d . . .
H2D H 0.1400 0.8012 0.1348 0.046 Uiso 1 1 calc R . .
N3 N 0.18770(12) 0.9597(2) 0.27352(15) 0.0505(5) Uani 1 1 d . . .
H3A H 0.2092 0.9716 0.2285 0.061 Uiso 1 1 calc R . .
H3B H 0.1993 1.0132 0.3248 0.061 Uiso 1 1 calc R . .
N4 N 0.24931(10) 0.4275(2) 0.44528(14) 0.0420(4) Uani 1 1 d . . .
C1 C -0.01690(12) 0.4030(2) 0.12782(14) 0.0326(4) Uani 1 1 d . . .
C2 C -0.04532(14) 0.2711(2) 0.12033(17) 0.0439(5) Uani 1 1 d . . .
H2 H -0.0924 0.2529 0.1315 0.053 Uiso 1 1 calc R . .
C3 C -0.00372(15) 0.1664(2) 0.09621(18) 0.0492(6) Uani 1 1 d . . .
H3 H -0.0228 0.0779 0.0919 0.059 Uiso 1 1 calc R . .
C4 C 0.06577(15) 0.1922(2) 0.07856(18) 0.0485(6) Uani 1 1 d . . .
H4 H 0.0935 0.1214 0.0623 0.058 Uiso 1 1 calc R . .
C5 C 0.09375(14) 0.3234(2) 0.08518(16) 0.0412(5) Uani 1 1 d . . .
H5 H 0.1400 0.3408 0.0718 0.049 Uiso 1 1 calc R . .
C6 C 0.05412(12) 0.4313(2) 0.11156(14) 0.0329(4) Uani 1 1 d . . .
C7 C 0.09143(11) 0.5642(2) 0.12300(15) 0.0330(4) Uani 1 1 d . . .
H7 H 0.1286 0.5788 0.0920 0.040 Uiso 1 1 calc R . .
C8 C 0.13660(13) 0.8586(2) 0.26374(16) 0.0373(5) Uani 1 1 d . . .
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'
Ni Ni 0.3393 1.1124 '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'
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
_geom_angle_publ_flag
N1 Ni1 N1 176.72(9) 2 . ?
N1 Ni1 O1 94.00(6) 2 . ?
N1 Ni1 O1 83.55(6) . . ?
N1 Ni1 O1 83.55(6) 2 2 ?
N1 Ni1 O1 94.00(6) . 2 ?
O1 Ni1 O1 84.01(8) . 2 ?
N1 Ni1 S1 99.61(5) 2 . ?
N1 Ni1 S1 82.59(5) . . ?
O1 Ni1 S1 164.98(4) . . ?
O1 Ni1 S1 91.18(4) 2 . ?
N1 Ni1 S1 82.59(5) 2 2 ?
N1 Ni1 S1 99.61(5) . 2 ?
O1 Ni1 S1 91.18(4) . 2 ?
O1 Ni1 S1 164.98(4) 2 2 ?
S1 Ni1 S1 96.83(4) . 2 ?
C8 S1 Ni1 94.92(8) . . ?
C1 O1 Ni1 123.05(11) . . ?
C1 O1 H1 116.8 . . ?
Ni1 O1 H1 116.5 . . ?
C7 N1 N2 116.31(16) . . ?
C7 N1 Ni1 128.94(13) . . ?
N2 N1 Ni1 114.64(12) . . ?
C8 N2 N1 118.95(16) . . ?
C8 N2 H2D 120.5 . . ?
N1 N2 H2D 120.5 . . ?
C8 N3 H3A 120.0 . . ?
C8 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
O3 N4 O4 120.9(2) . . ?
O3 N4 O2 119.21(18) . . ?
O4 N4 O2 119.88(18) . . ?
O1 C1 C2 121.13(18) . . ?
O1 C1 C6 118.47(18) . . ?
C2 C1 C6 120.40(19) . . ?
C3 C2 C1 120.0(2) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 120.6(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 119.5(2) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.4(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 118.10(19) . . ?
C5 C6 C7 116.98(18) . . ?
C1 C6 C7 124.89(18) . . ?
N1 C7 C6 124.34(17) . . ?
N1 C7 H7 117.8 . . ?
C6 C7 H7 117.8 . . ?
N3 C8 N2 116.25(19) . . ?
N3 C8 S1 121.93(17) . . ?
N2 C8 S1 121.81(16) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 2.0300(15) 2 ?
Ni1 N1 2.0300(15) . ?
Ni1 O1 2.1180(14) . ?
Ni1 O1 2.1180(14) 2 ?
Ni1 S1 2.3779(6) . ?
Ni1 S1 2.3779(6) 2 ?
S1 C8 1.692(2) . ?
O1 C1 1.370(2) . ?
O1 H1 0.7527 . ?
O2 N4 1.260(2) . ?
O3 N4 1.224(2) . ?
O4 N4 1.227(2) . ?
N1 C7 1.284(3) . ?
N1 N2 1.389(2) . ?
N2 C8 1.344(3) . ?
N2 H2D 0.8600 . ?
N3 C8 1.327(3) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
C1 C2 1.384(3) . ?
C1 C6 1.401(3) . ?
C2 C3 1.383(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.380(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.399(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.451(3) . ?
C7 H7 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3B O4 0.86 2.25 3.019(3) 148.9 7_566
N3 H3A O2 0.86 2.27 3.097(3) 160.1 4
N2 H2D O3 0.86 2.00 2.839(2) 166.6 4
O1 H1 N4 0.75 2.61 3.330(2) 159.6 2
O1 H1 O4 0.75 2.59 3.155(2) 132.8 2
O1 H1 O2 0.75 1.93 2.672(2) 170.8 2
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Ni1 S1 C8 -164.84(9) 2 . . . ?
N1 Ni1 S1 C8 17.62(9) . . . . ?
O1 Ni1 S1 C8 40.51(19) . . . . ?
O1 Ni1 S1 C8 111.50(9) 2 . . . ?
S1 Ni1 S1 C8 -81.24(8) 2 . . . ?
N1 Ni1 O1 C1 -134.05(14) 2 . . . ?
N1 Ni1 O1 C1 43.76(14) . . . . ?
O1 Ni1 O1 C1 -50.97(13) 2 . . . ?
S1 Ni1 O1 C1 20.9(3) . . . . ?
S1 Ni1 O1 C1 143.30(14) 2 . . . ?
N1 Ni1 N1 C7 18.31(18) 2 . . . ?
O1 Ni1 N1 C7 -23.55(18) . . . . ?
O1 Ni1 N1 C7 59.96(18) 2 . . . ?
S1 Ni1 N1 C7 150.63(18) . . . . ?
S1 Ni1 N1 C7 -113.65(17) 2 . . . ?
N1 Ni1 N1 N2 -157.50(13) 2 . . . ?
O1 Ni1 N1 N2 160.64(14) . . . . ?
O1 Ni1 N1 N2 -115.85(13) 2 . . . ?
S1 Ni1 N1 N2 -25.18(13) . . . . ?
S1 Ni1 N1 N2 70.54(13) 2 . . . ?
C7 N1 N2 C8 -150.4(2) . . . . ?
Ni1 N1 N2 C8 26.0(2) . . . . ?
Ni1 O1 C1 C2 139.47(16) . . . . ?
Ni1 O1 C1 C6 -40.8(2) . . . . ?
O1 C1 C2 C3 179.5(2) . . . . ?
C6 C1 C2 C3 -0.3(3) . . . . ?
C1 C2 C3 C4 -0.6(3) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C3 C4 C5 C6 1.4(4) . . . . ?
C4 C5 C6 C1 -2.2(3) . . . . ?
C4 C5 C6 C7 176.0(2) . . . . ?
O1 C1 C6 C5 -178.12(18) . . . . ?
C2 C1 C6 C5 1.6(3) . . . . ?
O1 C1 C6 C7 3.9(3) . . . . ?
C2 C1 C6 C7 -176.4(2) . . . . ?
N2 N1 C7 C6 175.84(18) . . . . ?
Ni1 N1 C7 C6 0.1(3) . . . . ?
C5 C6 C7 N1 -159.4(2) . . . . ?
C1 C6 C7 N1 18.7(3) . . . . ?
N1 N2 C8 N3 172.30(19) . . . . ?
N1 N2 C8 S1 -6.9(3) . . . . ?
Ni1 S1 C8 N3 169.40(19) . . . . ?
Ni1 S1 C8 N2 -11.45(19) . . . . ?
