#------------------------------------------------------------------------------
#$Date: 2017-02-14 10:14:22 +0200 (Tue, 14 Feb 2017) $
#$Revision: 192059 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/23/4062385.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_4062385
loop_
_publ_author_name
'Puiu, Simona C.'
'Warren, Timothy H.'
_publ_section_title
;
 Three-Coordinate β-Diketiminato Nickel Nitrosyl Complexes from
 Nickel(I)-Lutidine and Nickel(II)-Alkyl Precursors
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              3974
_journal_page_last               3976
_journal_paper_doi               10.1021/om034041q
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C23 H30 N4 Ni O2'
_chemical_formula_weight         453.22
_chemical_name_common            '[Me2NN]Ni(h2-O2N2Et)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.443(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1946(6)
_cell_length_b                   28.514(2)
_cell_length_c                   11.0223(9)
_cell_measurement_temperature    173(2)
_cell_volume                     2199.2(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.369
_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 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4062385
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.75748(7) 0.891246(19) 0.83603(5) 0.0232(2) Uani 1 1 d . . .
N1 N 0.8794(5) 0.89133(12) 0.7040(3) 0.0235(8) Uani 1 1 d . . .
O1 O 0.6247(5) 0.89753(11) 0.9615(3) 0.0421(9) Uani 1 1 d . . .
N2 N 0.9308(5) 0.84941(12) 0.9335(3) 0.0229(8) Uani 1 1 d . . .
O2 O 0.5783(5) 0.93552(12) 0.7576(3) 0.0437(9) Uani 1 1 d . . .
N4 N 0.4584(5) 0.95014(13) 0.8237(4) 0.0313(9) Uani 1 1 d . . .
N3 N 0.4893(5) 0.93030(14) 0.9263(4) 0.0363(10) Uani 1 1 d . . .
C3 C 1.1027(6) 0.83870(14) 0.9167(4) 0.0227(10) Uani 1 1 d . . .
C4 C 1.1405(6) 0.88174(16) 0.5967(4) 0.0323(12) Uani 1 1 d . . .
H4A H 1.0702 0.8622 0.5282 0.048 Uiso 1 1 calc R . .
H4B H 1.2747 0.8720 0.6190 0.048 Uiso 1 1 calc R . .
H4C H 1.1323 0.9147 0.5705 0.048 Uiso 1 1 calc R . .
C2 C 1.1646(6) 0.85321(15) 0.8129(4) 0.0257(10) Uani 1 1 d . . .
H2 H 1.2943 0.8470 0.8128 0.031 Uiso 1 1 calc R . .
C1 C 1.0549(6) 0.87621(14) 0.7078(4) 0.0226(10) Uani 1 1 d . . .
C21 C 0.9798(7) 0.89041(18) 1.1837(5) 0.0455(13) Uani 1 1 d . . .
H21A H 0.9542 0.9010 1.2628 0.068 Uiso 1 1 calc R . .
H21B H 0.9269 0.9131 1.1179 0.068 Uiso 1 1 calc R . .
H21C H 1.1180 0.8878 1.1923 0.068 Uiso 1 1 calc R . .
C5 C 1.2369(6) 0.80920(16) 1.0109(4) 0.0324(12) Uani 1 1 d . . .
H5A H 1.2496 0.8227 1.0942 0.049 Uiso 1 1 calc R . .
H5B H 1.3624 0.8084 0.9905 0.049 Uiso 1 1 calc R . .
H5C H 1.1863 0.7772 1.0095 0.049 Uiso 1 1 calc R . .
C12 C 0.8658(6) 0.82400(16) 1.0307(4) 0.0273(11) Uani 1 1 d . . .
C17 C 0.8882(6) 0.84355(17) 1.1501(4) 0.0316(12) Uani 1 1 d . . .
C13 C 0.7770(6) 0.78103(16) 1.0004(5) 0.0313(12) Uani 1 1 d . . .
C6 C 0.7678(6) 0.90843(15) 0.5856(4) 0.0238(10) Uani 1 1 d . . .
C16 C 0.8197(7) 0.8177(2) 1.2369(5) 0.0442(14) Uani 1 1 d . . .
H16 H 0.8323 0.8301 1.3184 0.053 Uiso 1 1 calc R . .
C7 C 0.7735(7) 0.95600(17) 0.5571(4) 0.0328(12) Uani 1 1 d . . .
C18 C 0.8975(7) 0.99002(16) 0.6459(5) 0.0444(14) Uani 1 1 d . . .
H18A H 0.8542 0.9914 0.7238 0.067 Uiso 1 1 calc R . .
H18B H 0.8880 1.0212 0.6078 0.067 Uiso 1 1 calc R . .
H18C H 1.0307 0.9794 0.6636 0.067 Uiso 1 1 calc R . .
C22 C 0.3816(7) 0.94154(19) 1.0218(5) 0.0433(13) Uani 1 1 d . . .
H22A H 0.4673 0.9584 1.0915 0.052 Uiso 1 1 calc R . .
H22B H 0.3425 0.9119 1.0554 0.052 Uiso 1 1 calc R . .
C23 C 0.2057(7) 0.97117(18) 0.9735(5) 0.0516(15) Uani 1 1 d . . .
H23A H 0.2408 0.9991 0.9319 0.077 Uiso 1 1 calc R . .
H23B H 0.1514 0.9808 1.0433 0.077 Uiso 1 1 calc R . .
H23C H 0.1110 0.9529 0.9139 0.077 Uiso 1 1 calc R . .
C14 C 0.7151(7) 0.75705(18) 1.0920(6) 0.0463(15) Uani 1 1 d . . .
H14 H 0.6570 0.7272 1.0733 0.056 Uiso 1 1 calc R . .
C15 C 0.7353(7) 0.7752(2) 1.2098(6) 0.0513(16) Uani 1 1 d . . .
H15 H 0.6907 0.7582 1.2716 0.062 Uiso 1 1 calc R . .
C10 C 0.5351(7) 0.8942(2) 0.3973(5) 0.0441(14) Uani 1 1 d . . .
H10 H 0.4527 0.8733 0.3427 0.053 Uiso 1 1 calc R . .
C11 C 0.6482(6) 0.87732(17) 0.5070(4) 0.0313(12) Uani 1 1 d . . .
C19 C 0.6428(7) 0.82599(17) 0.5418(5) 0.0455(14) Uani 1 1 d . . .
H19A H 0.5904 0.8230 0.6159 0.068 Uiso 1 1 calc R . .
H19B H 0.7726 0.8131 0.5597 0.068 Uiso 1 1 calc R . .
H19C H 0.5619 0.8087 0.4724 0.068 Uiso 1 1 calc R . .
C9 C 0.5395(8) 0.9414(2) 0.3651(5) 0.0518(16) Uani 1 1 d . . .
H9 H 0.4618 0.9525 0.2888 0.062 Uiso 1 1 calc R . .
C8 C 0.6562(7) 0.97130(19) 0.4439(5) 0.0424(14) Uani 1 1 d . . .
H8 H 0.6584 1.0035 0.4218 0.051 Uiso 1 1 calc R . .
C20 C 0.7447(7) 0.76148(17) 0.8717(5) 0.0475(15) Uani 1 1 d . . .
H20A H 0.6994 0.7291 0.8714 0.071 Uiso 1 1 calc R . .
H20B H 0.8649 0.7621 0.8442 0.071 Uiso 1 1 calc R . .
H20C H 0.6488 0.7804 0.8148 0.071 Uiso 1 1 calc 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 O1 1.863(3) . ?
Ni1 N1 1.866(3) . ?
Ni1 O2 1.867(3) . ?
Ni1 N2 1.873(3) . ?
N1 C1 1.325(5) . ?
N1 C6 1.448(5) . ?
O1 N3 1.340(5) . ?
N2 C3 1.328(5) . ?
N2 C12 1.457(5) . ?
O2 N4 1.320(5) . ?
N4 N3 1.237(5) . ?
N3 C22 1.481(6) . ?
C3 C2 1.385(6) . ?
C3 C5 1.500(6) . ?
C4 C1 1.501(6) . ?
C2 C1 1.404(6) . ?
C21 C17 1.498(6) . ?
C12 C13 1.386(6) . ?
C12 C17 1.403(6) . ?
C17 C16 1.387(6) . ?
C13 C14 1.377(7) . ?
C13 C20 1.491(7) . ?
C6 C11 1.390(6) . ?
C6 C7 1.395(6) . ?
C16 C15 1.357(7) . ?
C7 C8 1.403(6) . ?
C7 C18 1.513(7) . ?
C22 C23 1.512(7) . ?
C14 C15 1.374(8) . ?
C10 C11 1.378(6) . ?
C10 C9 1.393(7) . ?
C11 C19 1.516(7) . ?
C9 C8 1.360(7) . ?
