#------------------------------------------------------------------------------
#$Date: 2021-02-17 13:18:01 +0200 (Wed, 17 Feb 2021) $
#$Revision: 262037 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/00/8100001.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_8100001
loop_
_publ_author_name
'Dieng, Moussa'
'Gaye, Mohamed'
'Sall, Abdou S.'
'Welter, Richard'
_publ_section_title
;
 Crystal structure of bis(1-benzoyl-2-picoloyl-hydrazinato)nickel(II) --
 methylene chloride solvate (1:0.25), Ni[OC(C₆H₅)NHN(C₅H₄N)
 CO)]₂ · 0.25 CH₂Cl₂
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              15
_journal_page_last               16
_journal_paper_doi               10.1524/ncrs.2004.219.1.15
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         'C26.25 H20.5 Cl0.5 Ni N6 O4'
_chemical_formula_structural
'[([OC(C~6~H~5~)NHNH(C~5~H~5~N)CO)] ~2~)Ni]*0.25CH~2~Cl~2~'
_chemical_formula_sum            'C26.25 H20.5 Cl0.5 N6 Ni O4'
_chemical_formula_weight         563.93
_chemical_name_common
'1-benzoyl-2picoloyl-hydrazine nickel(II) complex'
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 132.30(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.7070(10)
_cell_length_b                   14.7680(10)
_cell_length_c                   18.3120(10)
_cell_measurement_temperature    173(2)
_cell_volume                     5142(4)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.448
_cod_data_source_file            8100001.cif
_cod_data_source_block           8100001
_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 1527 2010-12-29 10:47:43Z saulius 

 Adding DOI.
;
_cod_original_cell_volume        5141.9(5)
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C26.25 H20.5 Cl0.5 Ni N6 O4'
_cod_database_code               8100001
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.220857(17) 0.50086(2) 0.65257(2) 0.03229(12) Uani 1 8 f d . . .
N4 N 0.21501(12) 0.50348(15) 0.75444(16) 0.0320(5) Uani 1 8 f d . . .
N1 N 0.22843(13) 0.49587(15) 0.55286(16) 0.0336(5) Uani 1 8 f d . . .
O2 O 0.17956(11) 0.63099(14) 0.57750(14) 0.0414(5) Uani 1 8 f d . . .
O4 O 0.31968(10) 0.55727(14) 0.77829(13) 0.0379(4) Uani 1 8 f d . . .
O3 O 0.15378(11) 0.46045(18) 0.79985(14) 0.0504(6) Uani 1 8 f d . . .
N2 N 0.26735(11) 0.37337(16) 0.68004(15) 0.0326(5) Uani 1 8 f d . . .
N5 N 0.12151(11) 0.44427(17) 0.57738(15) 0.0375(5) Uani 1 8 f d . . .
N3 N 0.20381(12) 0.56905(16) 0.49091(16) 0.0356(5) Uani 1 8 f d . . .
H3N H 0.2043 0.5709 0.4444 0.043 Uiso 1 8 f calc . . .
N6 N 0.27418(11) 0.53349(18) 0.84740(14) 0.0329(5) Uani 1 8 f d . . .
H6N H 0.2772 0.5346 0.8971 0.040 Uiso 1 8 f calc . . .
C1 C 0.25846(14) 0.42861(19) 0.54695(18) 0.0328(6) Uani 1 8 f d . . .
C2 C 0.28028(13) 0.35555(18) 0.62132(17) 0.0307(5) Uani 1 8 f d . . .
C3 C 0.30985(14) 0.2756(2) 0.62595(19) 0.0366(6) Uani 1 8 f d . . .
H3 H 0.3186 0.2656 0.5849 0.044 Uiso 1 8 f calc . . .
C4 C 0.32633(15) 0.2101(2) 0.6934(2) 0.0426(7) Uani 1 8 f d . . .
H4 H 0.3458 0.1550 0.6978 0.051 Uiso 1 8 f calc . . .
C5 C 0.31329(16) 0.2282(2) 0.7539(2) 0.0436(7) Uani 1 8 f d . . .
H5 H 0.3241 0.1856 0.7998 0.052 Uiso 1 8 f calc . . .
C6 C 0.28414(14) 0.3100(2) 0.74535(19) 0.0387(6) Uani 1 8 f d . . .
H6 H 0.2757 0.3219 0.7865 0.046 Uiso 1 8 f calc . . .
C7 C 0.17895(15) 0.6374(2) 0.50828(19) 0.0363(6) Uani 1 8 f d . . .
C15 C 0.10669(14) 0.4348(2) 0.63515(19) 0.0364(6) Uani 1 8 f d . . .
C14 C 0.16184(14) 0.4683(2) 0.73982(19) 0.0330(5) Uani 1 8 f d . . .
C16 C 0.04456(17) 0.3966(3) 0.6005(2) 0.0531(8) Uani 1 8 f d . . .
H16 H 0.0356 0.3901 0.6416 0.064 Uiso 1 8 f calc . . .
C17 C -0.00443(17) 0.3681(3) 0.5023(3) 0.0646(11) Uani 1 8 f d . . .
H17 H -0.0469 0.3427 0.4769 0.078 Uiso 1 8 f calc . . .
C18 C 0.01052(17) 0.3776(3) 0.4437(2) 0.0602(10) Uani 1 8 f d . . .
H18 H -0.0217 0.3595 0.3779 0.072 Uiso 1 8 f calc . . .
C19 C 0.07450(16) 0.4149(3) 0.4840(2) 0.0495(8) Uani 1 8 f d . . .
H19 H 0.0852 0.4196 0.4447 0.059 Uiso 1 8 f calc . . .
C20 C 0.32640(14) 0.56067(19) 0.85248(19) 0.0339(6) Uani 1 8 f d . . .
C21 C 0.39394(16) 0.5905(2) 0.9494(2) 0.0453(7) Uani 1 8 f d . . .
C22 C 0.45101(19) 0.6028(3) 0.9578(3) 0.0688(11) Uani 1 8 f d . . .
H22 H 0.4456 0.5964 0.9025 0.083 Uiso 1 8 f calc . . .
C9 C 0.16374(18) 0.7387(2) 0.3839(2) 0.0481(7) Uani 1 8 f d . . .
H9 H 0.1880 0.6974 0.3779 0.058 Uiso 1 8 f calc . . .
C8 C 0.15265(16) 0.7197(2) 0.4466(2) 0.0447(7) Uani 1 8 f d . . .
C13 C 0.1187(3) 0.7843(4) 0.4567(4) 0.102(2) Uani 1 8 f d . . .
H13 H 0.1110 0.7731 0.4988 0.123 Uiso 1 8 f calc . . .
C10 C 0.1392(2) 0.8181(3) 0.3303(3) 0.0676(11) Uani 1 8 f d . . .
H10 H 0.1457 0.8289 0.2869 0.081 Uiso 1 8 f calc . . .
C12 C 0.0959(4) 0.8651(5) 0.4050(6) 0.151(3) Uani 1 8 f d . . .
H12 H 0.0743 0.9085 0.4138 0.181 Uiso 1 8 f calc . . .
C26 C 0.4037(3) 0.6049(7) 1.0293(4) 0.169(4) Uani 1 8 f d . . .
H26 H 0.3658 0.5998 1.0254 0.203 Uiso 1 8 f calc . . .
C23 C 0.5161(2) 0.6248(4) 1.0478(4) 0.0861(14) Uani 1 8 f d . . .
H23 H 0.5541 0.6330 1.0525 0.103 Uiso 1 8 f calc . . .
O1 O 0.26885(12) 0.41875(15) 0.49010(15) 0.0454(5) Uani 1 8 f d . . .
C24 C 0.5250(2) 0.6343(4) 1.1277(3) 0.0992(18) Uani 1 8 f d . . .
H24 H 0.5694 0.6456 1.1889 0.119 Uiso 1 8 f calc . . .
C25 C 0.4697(4) 0.6275(8) 1.1190(4) 0.206(5) Uani 1 8 f d . . .
H25 H 0.4750 0.6380 1.1739 0.247 Uiso 1 8 f calc . . .
C11 C 0.1055(3) 0.8813(4) 0.3405(5) 0.112(2) Uani 1 8 f d . . .
H11 H 0.0891 0.9346 0.3041 0.134 Uiso 1 8 f calc . . .
Cl1 Cl 0.0607(4) 0.4325(5) 0.2902(6) 0.141(3) Uiso 0.25 8 f d PD A -1
Cl2 Cl -0.0349(5) 0.5793(6) 0.2186(10) 0.228(6) Uiso 0.25 8 f d PD A -1
C27 C -0.0213(7) 0.4646(7) 0.245(2) 0.119(9) Uiso 0.25 8 f d PD A -1
H27A H -0.0574 0.4307 0.1851 0.143 Uiso 0.25 8 f calc P B -1
H27B H -0.0248 0.4507 0.2930 0.143 Uiso 0.25 8 f calc P C -1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 1.964(2) .
Ni1 N4 1.970(2) .
Ni1 N5 2.094(3) .
Ni1 N2 2.102(2) .
Ni1 O4 2.139(3) .
Ni1 O2 2.178(2) .
N4 C14 1.311(3) .
N4 N6 1.387(3) .
N1 C1 1.306(3) .
N1 N3 1.374(3) .
O2 C7 1.261(3) .
O4 C20 1.250(3) .
O3 C14 1.254(3) .
N2 C6 1.341(3) .
N2 C2 1.348(3) .
N5 C19 1.339(4) .
N5 C15 1.352(3) .
N3 C7 1.342(4) .
N3 H3N 0.8600 .
N6 C20 1.343(3) .
N6 H6N 0.8600 .
C1 O1 1.245(3) .
C1 C2 1.518(4) .
C2 C3 1.375(4) .
C3 C4 1.392(4) .
C3 H3 0.9300 .
C4 C5 1.382(4) .
C4 H4 0.9300 .
C5 C6 1.373(4) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.477(4) .
C15 C16 1.381(4) .
C15 C14 1.507(4) .
C16 C17 1.395(5) .
C16 H16 0.9300 .
C17 C18 1.370(5) .
C17 H17 0.9300 .
C18 C19 1.385(5) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C21 1.487(4) .
C21 C26 1.325(5) .
C21 C22 1.381(5) .
C22 C23 1.381(6) .
C22 H22 0.9300 .
C9 C10 1.380(5) .
C9 C8 1.386(4) .
C9 H9 0.9300 .
C8 C13 1.387(5) .
C13 C12 1.385(6) .
C13 H13 0.9300 .
C10 C11 1.369(7) .
C10 H10 0.9300 .
C12 C11 1.380(7) .
C12 H12 0.9300 .
C26 C25 1.392(7) .
C26 H26 0.9300 .
C23 C24 1.327(7) .
C23 H23 0.9300 .
C24 C25 1.323(8) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C11 H11 0.9300 .
Cl1 C27 1.7300(8) .
Cl2 C27 1.7299(5) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
