#------------------------------------------------------------------------------
#$Date: 2018-08-16 18:02:22 +0300 (Thu, 16 Aug 2018) $
#$Revision: 209807 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/09/4060902.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_4060902
loop_
_publ_author_name
'Liang, Lan-Chang'
'Chien, Pin-Shu'
'Lin, Jia-Ming'
'Huang, Mei-Hui'
'Huang, Yu-Lun'
'Liao, Ju-Hsiou'
_publ_section_title
;
 Amido Pincer Complexes of Nickel(II): Synthesis, Structure, and Reactivity
;
_journal_coden_ASTM              ORGND7
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1399
_journal_page_last               1411
_journal_paper_doi               10.1021/om050943a
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C40 H37 N Ni P2 '
_chemical_formula_sum            'C40 H37 N Ni P2'
_chemical_formula_weight         652.401
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 110.4889(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1579(4)
_cell_length_b                   9.4672(2)
_cell_length_c                   22.0701(6)
_cell_measurement_temperature    298
_cell_volume                     3358.22(14)
_exptl_crystal_density_diffrn    1.290
_cod_duplicate_entry             4074856
_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/a'
_cod_original_formula_sum        'C40 H37 N Ni P2 '
_cod_database_code               4060902
loop_
_symmetry_equiv_pos_as_xyz
+X,+Y,+Z
-X,-Y,-Z
'-X+ 1/2,+Y+ 1/2,-Z'
'+X+ 1/2,-Y+ 1/2,+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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.56409(2) 0.22923(4) 0.750649(18) 0.03823(16) Uani 1 1 d . . .
P1 P 0.46243(5) 0.24176(8) 0.65882(4) 0.0384(2) Uani 1 1 d . . .
P2 P 0.67984(4) 0.17414(8) 0.82799(4) 0.0394(2) Uani 1 1 d . . .
N1 N 0.55636(13) 0.0262(2) 0.73077(12) 0.0411(6) Uani 1 1 d . . .
C1 C 0.37010(16) 0.3522(3) 0.63644(14) 0.0388(6) Uani 1 1 d . . .
C2 C 0.3313(2) 0.3711(4) 0.68141(17) 0.0548(8) Uani 1 1 d . . .
C3 C 0.2557(2) 0.4376(4) 0.66478(19) 0.0639(10) Uani 1 1 d . . .
C4 C 0.2186(2) 0.4906(4) 0.60432(19) 0.0669(10) Uani 1 1 d . . .
C5 C 0.2564(2) 0.4767(6) 0.5603(2) 0.0893(15) Uani 1 1 d . . .
C6 C 0.3328(2) 0.4065(5) 0.57580(17) 0.0692(11) Uani 1 1 d . . .
C7 C 0.50246(18) 0.2630(3) 0.59262(16) 0.0453(7) Uani 1 1 d . . .
C8 C 0.5628(2) 0.3651(4) 0.59888(19) 0.0677(10) Uani 1 1 d . . .
C9 C 0.5939(3) 0.3844(6) 0.5493(3) 0.0894(14) Uani 1 1 d . . .
C10 C 0.5674(3) 0.3025(6) 0.4950(3) 0.0858(14) Uani 1 1 d . . .
C11 C 0.5087(3) 0.2033(5) 0.4888(2) 0.0878(13) Uani 1 1 d . . .
C12 C 0.4763(3) 0.1813(5) 0.5376(2) 0.0732(11) Uani 1 1 d . . .
C13 C 0.42137(17) 0.0638(3) 0.65254(14) 0.0404(7) Uani 1 1 d . . .
C14 C 0.34111(18) 0.0219(4) 0.61751(16) 0.0507(8) Uani 1 1 d . . .
C15 C 0.3166(2) -0.1159(4) 0.62113(18) 0.0585(9) Uani 1 1 d . . .
C16 C 0.3725(2) -0.2099(4) 0.66123(19) 0.0574(9) Uani 1 1 d . . .
C17 C 0.45261(19) -0.1702(3) 0.69699(16) 0.0500(8) Uani 1 1 d . . .
C18 C 0.47977(17) -0.0300(3) 0.69359(14) 0.0402(7) Uani 1 1 d . . .
C19 C 0.62769(16) -0.0573(3) 0.75241(14) 0.0391(6) Uani 1 1 d . . .
C20 C 0.63854(19) -0.1873(3) 0.72535(16) 0.0480(7) Uani 1 1 d . . .
C21 C 0.7142(2) -0.2571(3) 0.74816(19) 0.0576(9) Uani 1 1 d . . .
C22 C 0.7801(2) -0.2033(4) 0.79843(19) 0.0602(9) Uani 1 1 d . . .
C23 C 0.77169(19) -0.0753(4) 0.82547(16) 0.0528(8) Uani 1 1 d . . .
C24 C 0.69681(17) -0.0017(3) 0.80263(14) 0.0409(7) Uani 1 1 d . . .
C25 C 0.67770(17) 0.1520(3) 0.90958(14) 0.0425(7) Uani 1 1 d . . .
C26 C 0.64371(19) 0.0304(4) 0.92452(16) 0.0533(8) Uani 1 1 d . . .
C27 C 0.6334(2) 0.0157(5) 0.9839(2) 0.0707(10) Uani 1 1 d . . .
C28 C 0.6590(3) 0.1216(6) 1.0287(2) 0.0812(13) Uani 1 1 d . . .
C29 C 0.6925(3) 0.2417(6) 1.0146(2) 0.0896(15) Uani 1 1 d . . .
C30 C 0.7013(2) 0.2590(4) 0.95509(18) 0.0639(10) Uani 1 1 d . . .
C31 C 0.77548(18) 0.2708(3) 0.83744(15) 0.0419(7) Uani 1 1 d . . .
C32 C 0.8485(2) 0.2511(4) 0.88977(19) 0.0559(9) Uani 1 1 d . . .
C33 C 0.9215(2) 0.3195(4) 0.89097(19) 0.0639(10) Uani 1 1 d . . .
C34 C 0.9200(2) 0.4066(4) 0.8405(2) 0.0640(10) Uani 1 1 d . . .
C35 C 0.8487(2) 0.4262(4) 0.78948(19) 0.0569(9) Uani 1 1 d . . .
C36 C 0.77571(19) 0.3587(3) 0.78742(16) 0.0476(7) Uani 1 1 d . . .
C37 C 0.5648(2) 0.4310(3) 0.77282(19) 0.0564(9) Uani 1 1 d . . .
C38 C 0.5374(3) 0.4535(5) 0.8312(2) 0.0919(14) Uani 1 1 d . . .
C39 C 0.5486(4) 0.5962(6) 0.8598(3) 0.1178(19) Uani 1 1 d . . .
C40 C 0.5292(5) 0.6124(8) 0.9199(3) 0.159(3) Uani 1 1 d . . .
H2 H 0.3577 0.3368 0.7248 0.066 Uiso 1 1 d R . .
H3 H 0.2292 0.4466 0.6964 0.077 Uiso 1 1 d R . .
H4 H 0.1658 0.5373 0.5934 0.080 Uiso 1 1 d R . .
H5 H 0.2303 0.5159 0.5178 0.107 Uiso 1 1 d R . .
H6 H 0.3596 0.3959 0.5445 0.083 Uiso 1 1 d R . .
H8 H 0.5802 0.4220 0.6373 0.081 Uiso 1 1 d R . .
H9 H 0.6353 0.4555 0.5534 0.107 Uiso 1 1 d R . .
H10 H 0.5906 0.3163 0.4617 0.103 Uiso 1 1 d R . .
H11 H 0.4893 0.1481 0.4499 0.105 Uiso 1 1 d R . .
H12 H 0.4363 0.1082 0.5344 0.088 Uiso 1 1 d R . .
H14 H 0.3030 0.0897 0.5905 0.061 Uiso 1 1 d R . .
H15 H 0.2614 -0.1459 0.5956 0.070 Uiso 1 1 d R . .
H16 H 0.3543 -0.3044 0.6649 0.069 Uiso 1 1 d R . .
H17 H 0.4907 -0.2388 0.7235 0.060 Uiso 1 1 d R . .
H20 H 0.5922 -0.2282 0.6917 0.058 Uiso 1 1 d R . .
H21 H 0.7216 -0.3446 0.7289 0.069 Uiso 1 1 d R . .
H22 H 0.8314 -0.2549 0.8150 0.072 Uiso 1 1 d R . .
H23 H 0.8179 -0.0333 0.8589 0.063 Uiso 1 1 d R . .
H26 H 0.6291 -0.0444 0.8932 0.064 Uiso 1 1 d R . .
H27 H 0.6067 -0.0668 0.9927 0.085 Uiso 1 1 d R . .
H28 H 0.6533 0.1087 1.0701 0.097 Uiso 1 1 d R . .
H29 H 0.7112 0.3144 1.0468 0.108 Uiso 1 1 d R . .
H30 H 0.7236 0.3447 0.9443 0.077 Uiso 1 1 d R . .
H32 H 0.8492 0.1897 0.9246 0.067 Uiso 1 1 d R . .
H33 H 0.9720 0.3057 0.9273 0.077 Uiso 1 1 d R . .
H34 H 0.9703 0.4530 0.8417 0.077 Uiso 1 1 d R . .
H35 H 0.8479 0.4863 0.7543 0.068 Uiso 1 1 d R . .
H36 H 0.7256 0.3747 0.7511 0.057 Uiso 1 1 d R . .
H37A H 0.6204 0.4665 0.7836 0.068 Uiso 1 1 d R . .
H37B H 0.5283 0.4814 0.7361 0.068 Uiso 1 1 d R . .
H38A H 0.4790 0.4330 0.8178 0.110 Uiso 1 1 d R . .
H38B H 0.5676 0.3892 0.8649 0.110 Uiso 1 1 d R . .
H39A H 0.6058 0.6224 0.8696 0.141 Uiso 1 1 d R . .
H39B H 0.5135 0.6609 0.8286 0.141 Uiso 1 1 d R . .
H40A H 0.5383 0.7071 0.9364 0.191 Uiso 1 1 d R . .
H40B H 0.5643 0.5486 0.9515 0.191 Uiso 1 1 d R . .
H40C H 0.4719 0.5871 0.9105 0.191 Uiso 1 1 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 1.966(2) . ?
Ni1 C37 1.971(3) . ?
Ni1 P1 2.1655(8) . ?
Ni1 P2 2.1811(8) . ?
P1 C13 1.813(3) . ?
P1 C1 1.816(3) . ?
P1 C7 1.830(3) . ?
P2 C24 1.812(3) . ?
P2 C25 1.826(3) . ?
P2 C31 1.826(3) . ?
N1 C18 1.389(4) . ?
N1 C19 1.393(3) . ?
C1 C6 1.366(4) . ?
C1 C2 1.387(4) . ?
C2 C3 1.370(5) . ?
C3 C4 1.357(5) . ?
C4 C5 1.349(5) . ?
C5 C6 1.401(5) . ?
C7 C12 1.377(5) . ?
C7 C8 1.388(5) . ?
C8 C9 1.388(5) . ?
C9 C10 1.364(7) . ?
C10 C11 1.348(7) . ?
C11 C12 1.389(5) . ?
C13 C14 1.381(4) . ?
C13 C18 1.406(4) . ?
C14 C15 1.382(5) . ?
C15 C16 1.378(5) . ?
C16 C17 1.376(4) . ?
C17 C18 1.417(4) . ?
C19 C20 1.408(4) . ?
C19 C24 1.411(4) . ?
C20 C21 1.384(5) . ?
C21 C22 1.375(5) . ?
C22 C23 1.381(5) . ?
C23 C24 1.392(4) . ?
C25 C26 1.382(5) . ?
C25 C30 1.383(5) . ?
C26 C27 1.389(5) . ?
C27 C28 1.369(6) . ?
C28 C29 1.359(6) . ?
C29 C30 1.384(6) . ?
C31 C36 1.383(4) . ?
C31 C32 1.387(5) . ?
C32 C33 1.402(5) . ?
C33 C34 1.379(5) . ?
C34 C35 1.354(5) . ?
C35 C36 1.393(4) . ?
C37 C38 1.533(6) . ?
C38 C39 1.476(6) . ?
C39 C40 1.482(8) . ?
C2 H2 0.9614 . ?
C3 H3 0.9604 . ?
C4 H4 0.9599 . ?
C5 H5 0.9613 . ?
C6 H6 0.9597 . ?
C8 H8 0.9594 . ?
C9 H9 0.9596 . ?
C10 H10 0.9594 . ?
C11 H11 0.9596 . ?
C12 H12 0.9597 . ?
C14 H14 0.9601 . ?
C15 H15 0.9598 . ?
C16 H16 0.9604 . ?
C17 H17 0.9610 . ?
C20 H20 0.9595 . ?
C21 H21 0.9600 . ?
C22 H22 0.9601 . ?
C23 H23 0.9596 . ?
C26 H26 0.9593 . ?
C27 H27 0.9591 . ?
C28 H28 0.9601 . ?
C29 H29 0.9602 . ?
C30 H30 0.9619 . ?
C32 H32 0.9599 . ?
C33 H33 0.9611 . ?
C34 H34 0.9605 . ?
C35 H35 0.9591 . ?
C36 H36 0.9600 . ?
C37 H37A 0.9595 . ?
C37 H37B 0.9596 . ?
C38 H38A 0.9601 . ?
C38 H38B 0.9604 . ?
C39 H39A 0.9607 . ?
C39 H39B 0.9601 . ?
C40 H40A 0.9597 . ?
C40 H40B 0.9591 . ?
C40 H40C 0.9614 . ?
