#------------------------------------------------------------------------------
#$Date: 2025-08-23 02:36:08 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301880 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/02/8100204.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_8100204
loop_
_publ_author_name
'Tai, Xi-Shi'
'Wang, L.-H.'
'Li, Yi-Zhi'
'Tan, Min-Yu'
_publ_section_title
;
Crystal structure of bis[aqua-dimethylformamide-(salicylaldehyde-2-
hydroxy-3-naphthoylhydrazonato)nickel(II)] dimethylformamide disolvate 
monohydrate, [Ni(H₂O)(C₃H₇NO)(C₁₈H₁₂N₂O₃)]₂ · 
2C₃H₇NO · H₂O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              445
_journal_page_last               447
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         'C42 H42 N6 Ni2 O10, 2(C3 H7 N O), H2 O'
_chemical_formula_sum            'C48 H58 N8 Ni2 O13'
_chemical_formula_weight         1072.44
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.98(1)
_cell_angle_beta                 106.90(1)
_cell_angle_gamma                92.66(1)
_cell_formula_units_Z            2
_cell_length_a                   13.830(2)
_cell_length_b                   13.878(2)
_cell_length_c                   14.304(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2552.9(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.395
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               8100204
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.97059(3) 0.39526(3) 0.92910(3) 0.04651(13) Uani 1 2 i d . . .
Ni2 Ni 0.48545(3) 0.07284(3) 0.93023(3) 0.04544(13) Uani 1 2 i d . . .
C1 C 0.8052(2) 0.5211(2) 0.9626(2) 0.0486(7) Uani 1 2 i d . . .
C2 C 0.7735(2) 0.6039(2) 1.0115(2) 0.0484(7) Uani 1 2 i d . . .
H2 H 0.8215 0.6530 1.0585 0.058 Uiso 1 2 i calc R . .
C3 C 0.6689(2) 0.6153(2) 0.9912(2) 0.0490(7) Uani 1 2 i d . . .
H3 H 0.6485 0.6718 1.0244 0.059 Uiso 1 2 i calc R . .
C4 C 0.5965(2) 0.5424(2) 0.9218(2) 0.0491(7) Uani 1 2 i d . . .
H4 H 0.5276 0.5498 0.9071 0.059 Uiso 1 2 i calc R . .
C5 C 0.6273(2) 0.4634(2) 0.8777(2) 0.0487(7) Uani 1 2 i d . . .
H5 H 0.5782 0.4142 0.8323 0.058 Uiso 1 2 i calc R . .
C6 C 0.7308(2) 0.4474(2) 0.8945(2) 0.0486(7) Uani 1 2 i d . . .
C7 C 0.7491(2) 0.3550(2) 0.8371(2) 0.0482(7) Uani 1 2 i d . . .
H7 H 0.6931 0.3149 0.7900 0.058 Uiso 1 2 i calc R . .
C8 C 0.9350(2) 0.2153(2) 0.7928(2) 0.0482(7) Uani 1 2 i d . . .
C9 C 0.9488(2) 0.1253(2) 0.7278(2) 0.0484(7) Uani 1 2 i d . . .
C10 C 0.8641(2) 0.0601(2) 0.6523(2) 0.0489(7) Uani 1 2 i d . . .
C11 C 0.8827(2) -0.0232(2) 0.5941(2) 0.0488(7) Uani 1 2 i d . . .
H11 H 0.8272 -0.0648 0.5477 0.059 Uiso 1 2 i calc R . .
C12 C 0.9777(2) -0.0498(2) 0.5994(2) 0.0489(7) Uani 1 2 i d . . .
C13 C 0.9965(2) -0.1383(2) 0.5419(2) 0.0494(7) Uani 1 2 i d . . .
H13 H 0.9413 -0.1818 0.4977 0.059 Uiso 1 2 i calc R . .
C14 C 1.0923(2) -0.1627(2) 0.5484(2) 0.0496(7) Uani 1 2 i d . . .
H14 H 1.1015 -0.2214 0.5085 0.060 Uiso 1 2 i calc R . .
C15 C 1.1793(2) -0.0972(2) 0.6176(2) 0.0495(7) Uani 1 2 i d . . .
H15 H 1.2451 -0.1124 0.6223 0.059 Uiso 1 2 i calc R . .
C16 C 1.1621(2) -0.0105(2) 0.6771(2) 0.0491(7) Uani 1 2 i d . . .
H16 H 1.2172 0.0325 0.7222 0.059 Uiso 1 2 i calc R . .
C17 C 1.0615(2) 0.0130(2) 0.6698(2) 0.0487(7) Uani 1 2 i d . . .
C18 C 1.0454(2) 0.1024(2) 0.7324(2) 0.0485(7) Uani 1 2 i d . . .
H18 H 1.1011 0.1452 0.7765 0.058 Uiso 1 2 i calc R . .
C19 C 0.9335(2) 0.2615(2) 1.0649(2) 0.0491(7) Uani 1 2 i d . . .
H19 H 0.8996 0.2162 1.0051 0.059 Uiso 1 2 i calc R . .
C20 C 0.8892(2) 0.1437(2) 1.1511(2) 0.0497(7) Uani 1 2 i d . . .
H20A H 0.8443 0.1114 1.0858 0.075 Uiso 1 2 i calc R . .
H20B H 0.8513 0.1551 1.1982 0.075 Uiso 1 2 i calc R . .
H20C H 0.9412 0.1023 1.1723 0.075 Uiso 1 2 i calc R . .
C21 C 0.9904(2) 0.2999(2) 1.2476(2) 0.0499(7) Uani 1 2 i d . . .
H21A H 1.0448 0.3422 1.2428 0.075 Uiso 1 2 i calc R . .
H21B H 1.0177 0.2586 1.2928 0.075 Uiso 1 2 i calc R . .
H21C H 0.9441 0.3397 1.2722 0.075 Uiso 1 2 i calc R . .
C22 C 0.6763(2) -0.0300(2) 0.9653(2) 0.0483(7) Uani 1 2 i d . . .
C23 C 0.7387(2) -0.0942(2) 1.0139(2) 0.0483(7) Uani 1 2 i d . . .
H23 H 0.7179 -0.1243 1.0583 0.058 Uiso 1 2 i calc R . .
C24 C 0.8304(2) -0.1130(2) 0.9965(2) 0.0487(7) Uani 1 2 i d . . .
H24 H 0.8697 -0.1569 1.0274 0.058 Uiso 1 2 i calc R . .
C25 C 0.8624(2) -0.0668(2) 0.9339(2) 0.0488(7) Uani 1 2 i d . . .
H25 H 0.9240 -0.0785 0.9222 0.059 Uiso 1 2 i calc R . .
C26 C 0.8037(2) -0.0033(2) 0.8883(2) 0.0485(7) Uani 1 2 i d . . .
H26 H 0.8273 0.0294 0.8473 0.058 Uiso 1 2 i calc R . .
C27 C 0.7099(2) 0.0144(2) 0.9011(2) 0.0486(7) Uani 1 2 i d . . .
C28 C 0.6546(2) 0.0788(2) 0.8436(2) 0.0480(7) Uani 1 2 i d . . .
H28 H 0.6825 0.1000 0.7985 0.058 Uiso 1 2 i calc R . .
C29 C 0.4371(2) 0.1920(2) 0.7958(2) 0.0480(7) Uani 1 2 i d . . .
C30 C 0.3788(2) 0.2523(2) 0.7291(2) 0.0486(7) Uani 1 2 i d . . .
C31 C 0.4156(2) 0.2807(2) 0.6542(2) 0.0486(7) Uani 1 2 i d . . .
C32 C 0.3575(2) 0.3349(2) 0.5920(2) 0.0487(7) Uani 1 2 i d . . .
H32 H 0.3824 0.3563 0.5451 0.058 Uiso 1 2 i calc R . .
C33 C 0.2643(2) 0.3576(2) 0.5986(2) 0.0489(7) Uani 1 2 i d . . .
C34 C 0.2103(2) 0.4174(2) 0.5382(2) 0.0489(7) Uani 1 2 i d . . .
H34 H 0.2381 0.4430 0.4953 0.059 Uiso 1 2 i calc R . .
C35 C 0.1165(2) 0.4368(2) 0.5440(2) 0.0490(7) Uani 1 2 i d . . .
H35 H 0.0763 0.4681 0.4976 0.059 Uiso 1 2 i calc R . .
C36 C 0.0788(2) 0.4116(2) 0.6165(2) 0.0493(7) Uani 1 2 i d . . .
H36 H 0.0165 0.4304 0.6217 0.059 Uiso 1 2 i calc R . .
C37 C 0.1339(2) 0.3588(2) 0.6804(2) 0.0491(7) Uani 1 2 i d . . .
H37 H 0.1087 0.3414 0.7290 0.059 Uiso 1 2 i calc R . .
C38 C 0.2267(2) 0.3310(2) 0.6733(2) 0.0486(7) Uani 1 2 i d . . .
C39 C 0.2860(2) 0.2794(2) 0.7363(2) 0.0483(7) Uani 1 2 i d . . .
H39 H 0.2626 0.2621 0.7860 0.058 Uiso 1 2 i calc R . .
C40 C 0.6054(2) 0.2636(2) 1.0601(2) 0.0492(7) Uani 1 2 i d . . .
H40 H 0.6036 0.2758 0.9981 0.059 Uiso 1 2 i calc R . .
C41 C 0.7071(2) 0.4277(2) 1.1423(2) 0.0496(7) Uani 1 2 i d . . .
H41A H 0.6949 0.4337 1.0743 0.074 Uiso 1 2 i calc R . .
H41B H 0.7790 0.4315 1.1744 0.074 Uiso 1 2 i calc R . .
H41C H 0.6798 0.4804 1.1780 0.074 Uiso 1 2 i calc R . .
C42 C 0.6733(2) 0.3161(2) 1.2461(2) 0.0497(7) Uani 1 2 i d . . .
H42A H 0.6335 0.3577 1.2787 0.075 Uiso 1 2 i calc R . .
H42B H 0.7439 0.3319 1.2845 0.075 Uiso 1 2 i calc R . .
H42C H 0.6523 0.2479 1.2413 0.075 Uiso 1 2 i calc R . .
C43 C 0.3522(2) 0.7404(2) 0.5059(2) 0.0502(7) Uani 1 2 i d . . .
H43A H 0.3042 0.7849 0.4837 0.075 Uiso 1 2 i calc R . .
H43B H 0.4163 0.7602 0.4980 0.075 Uiso 1 2 i calc R . .
H43C H 0.3611 0.7422 0.5754 0.075 Uiso 1 2 i calc R . .
C44 C 0.3866(2) 0.5573(2) 0.4414(2) 0.0505(7) Uani 1 2 i d . . .
H44A H 0.4218 0.5643 0.3939 0.076 Uiso 1 2 i calc R . .
H44B H 0.3497 0.4924 0.4220 0.076 Uiso 1 2 i calc R . .
H44C H 0.4349 0.5664 0.5070 0.076 Uiso 1 2 i calc R . .
C45 C 0.2010(2) 0.6106(2) 0.3824(2) 0.0504(7) Uani 1 2 i d . . .
H45 H 0.1513 0.6531 0.3850 0.060 Uiso 1 2 i calc R . .
C46 C 0.7325(2) 0.7801(2) 0.7215(2) 0.0515(7) Uani 1 2 i d . . .
H46A H 0.7928 0.7616 0.7642 0.077 Uiso 1 2 i calc R . .
H46B H 0.7290 0.8497 0.7434 0.077 Uiso 1 2 i calc R . .
H46C H 0.7347 0.7659 0.6535 0.077 Uiso 1 2 i calc R . .
C47 C 0.6530(2) 0.6296(2) 0.7462(2) 0.0514(7) Uani 1 2 i d . . .
H47A H 0.7136 0.6051 0.7353 0.077 Uiso 1 2 i calc R . .
H47B H 0.5946 0.5856 0.7021 0.077 Uiso 1 2 i calc R . .
H47C H 0.6556 0.6332 0.8146 0.077 Uiso 1 2 i calc R . .
C48 C 0.5511(2) 0.7661(2) 0.7091(2) 0.0517(7) Uani 1 2 i d . . .
H48 H 0.4935 0.7209 0.6922 0.062 Uiso 1 2 i calc R . .
N1 N 0.83649(18) 0.32446(18) 0.84619(19) 0.0480(6) Uani 1 2 i d . . .
N2 N 0.84020(18) 0.23547(18) 0.78004(19) 0.0481(6) Uani 1 2 i d . . .
N3 N 0.93546(19) 0.23658(18) 1.1467(2) 0.0495(6) Uani 1 2 i d . . .
N4 N 0.56993(18) 0.10966(18) 0.84931(19) 0.0479(6) Uani 1 2 i d . . .
N5 N 0.52526(18) 0.17084(18) 0.78583(19) 0.0480(6) Uani 1 2 i d . . .
N6 N 0.65809(18) 0.33291(18) 1.14266(19) 0.0491(6) Uani 1 2 i d . . .
N7 N 0.31259(19) 0.63509(18) 0.4434(2) 0.0503(6) Uani 1 2 i d . . .
N8 N 0.64608(19) 0.72579(19) 0.7263(2) 0.0515(6) Uani 1 2 i d . . .
O1 O 0.90325(15) 0.51251(14) 0.98328(15) 0.0478(5) Uani 1 2 i d . . .
O2 O 1.01205(15) 0.26730(14) 0.85898(15) 0.0481(5) Uani 1 2 i d . . .
O3 O 0.76722(15) 0.08221(15) 0.64078(16) 0.0490(5) Uani 1 2 i d . . .
H3A H 0.7649 0.1411 0.6406 0.059 Uiso 1 2 i calc R . .
O4 O 0.98637(15) 0.46582(15) 0.81791(16) 0.0487(5) Uani 1 2 i d . . .
H4A H 0.9447 0.4344 0.7622 0.058 Uiso 1 2 i d R . .
H4B H 0.9730 0.5254 0.8307 0.058 Uiso 1 2 i d R . .
O5 O 0.97230(15) 0.33943(15) 1.05904(16) 0.0489(5) Uani 1 2 i d . . .
O6 O 0.58855(15) -0.01732(14) 0.98439(15) 0.0478(5) Uani 1 2 i d . . .
O7 O 0.39956(15) 0.16963(14) 0.86323(15) 0.0483(5) Uani 1 2 i d . . .
O8 O 0.50618(15) 0.25508(15) 0.64500(16) 0.0491(5) Uani 1 2 i d . . .
H8 H 0.5255 0.2140 0.6781 0.059 Uiso 1 2 i calc R . .
O9 O 0.40590(15) -0.04901(15) 0.81480(16) 0.0493(5) Uani 1 2 i d . . .
H9B H 0.4085 -0.0988 0.8410 0.059 Uiso 1 2 i d R . .
H9A H 0.4332 -0.0624 0.7682 0.059 Uiso 1 2 i d R . .
O10 O 0.56057(15) 0.18763(15) 1.05997(16) 0.0488(5) Uani 1 2 i d . . .
O11 O 0.18611(15) 0.52454(15) 0.32805(16) 0.0504(5) Uani 1 2 i d . . .
O12 O 0.53619(15) 0.85418(15) 0.71412(16) 0.0516(5) Uani 1 2 i d . . .
O1W O 0.47972(15) 0.94121(14) 0.57070(15) 0.0482(5) Uani 1 2 i d . . .
H1WA H 0.4987 0.9123 0.6188 0.058 Uiso 1 2 i d R . .
H1WB H 0.5228 0.9374 0.5385 0.058 Uiso 1 2 i d R . .
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 1.970(2) . ?
Ni1 O1 2.027(2) 2_767 ?
Ni1 O1 2.038(2) . ?
Ni1 O2 2.044(2) . ?
Ni1 O4 2.089(2) . ?
Ni1 O5 2.152(2) . ?
Ni2 N4 1.986(3) . ?
Ni2 O6 2.031(2) . ?
Ni2 O7 2.038(2) . ?
Ni2 O6 2.044(2) 2_657 ?
Ni2 O9 2.099(2) . ?
Ni2 O10 2.135(2) . ?
C1 O1 1.318(3) . ?
C1 C2 1.376(4) . ?
C1 C6 1.400(4) . ?
C2 C3 1.414(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.386(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.301(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.417(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.448(4) . ?
C7 N1 1.279(4) . ?
C7 H7 0.9300 . ?
C8 O2 1.269(4) . ?
C8 N2 1.321(4) . ?
C8 C9 1.451(4) . ?
C9 C18 1.374(4) . ?
C9 C10 1.454(4) . ?
C10 O3 1.360(4) . ?
C10 C11 1.360(4) . ?
C11 C12 1.367(4) . ?
C11 H11 0.9300 . ?
C12 C17 1.407(4) . ?
C12 C13 1.409(4) . ?
C13 C14 1.364(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.444(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.396(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.423(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.438(4) . ?
C18 H18 0.9300 . ?
C19 O5 1.214(4) . ?
C19 N3 1.281(4) . ?
C19 H19 0.9300 . ?
C20 N3 1.434(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 N3 1.485(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 O6 1.330(4) . ?
C22 C27 1.377(4) . ?
C22 C23 1.415(4) . ?
C23 C24 1.389(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.361(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.363(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.387(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.436(4) . ?
C28 N4 1.284(4) . ?
C28 H28 0.9300 . ?
C29 O7 1.303(4) . ?
C29 N5 1.307(4) . ?
C29 C30 1.486(4) . ?
C30 C39 1.381(4) . ?
C30 C31 1.426(4) . ?
C31 O8 1.353(4) . ?
C31 C32 1.387(4) . ?
C32 C33 1.366(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.404(4) . ?
C33 C38 1.421(4) . ?
C34 C35 1.360(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.385(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.372(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.382(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.374(4) . ?
C39 H39 0.9300 . ?
C40 O10 1.198(4) . ?
C40 N6 1.347(4) . ?
C40 H40 0.9300 . ?
C41 N6 1.453(4) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 N6 1.502(4) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 N7 1.528(4) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 N7 1.523(4) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 O11 1.254(4) . ?
C45 N7 1.517(4) . ?
C45 H45 0.9300 . ?
C46 N8 1.410(4) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 N8 1.423(4) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 O12 1.240(4) . ?
C48 N8 1.427(4) . ?
C48 H48 0.9300 . ?
N1 N2 1.404(3) . ?
N4 N5 1.403(4) . ?
O1 Ni1 2.027(2) 2_767 ?
O3 H3A 0.8200 . ?
O4 H4A 0.8501 . ?
O4 H4B 0.8500 . ?
O6 Ni2 2.044(2) 2_657 ?
O8 H8 0.8200 . ?
O9 H9B 0.8500 . ?
O9 H9A 0.8500 . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168344099
