#------------------------------------------------------------------------------
#$Date: 2018-08-19 21:32:45 +0300 (Sun, 19 Aug 2018) $
#$Revision: 209939 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/09/4060991.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_4060991
loop_
_publ_author_name
'Cámpora, Juan'
'Palma, Pilar'
'del Río, Diego'
'Conejo, M. Mar'
'Álvarez, Eleuterio'
_publ_section_title
;
 Synthesis and Reactivity of a Mononuclear Parent Amido Nickel Complex.
 Structures of Ni[C6H3-2,6-(CH2PiPr2)2](NH2) and Ni[C6H3-2,6-(CH2PiPr2)2](OMe)
;
_journal_coden_ASTM              ORGND7
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              5653
_journal_page_last               5655
_journal_paper_doi               10.1021/om049312r
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety         'C20 H37 N Ni P2'
_chemical_formula_sum            'C20 H37 N Ni P2'
_chemical_formula_weight         412.16
_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                 95.7910(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.8790(6)
_cell_length_b                   13.7440(8)
_cell_length_c                   28.7731(17)
_cell_measurement_temperature    100(2)
_cell_volume                     4280.2(4)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.279
_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               4060991
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 0.23418(3) 0.10965(2) 0.140035(10) 0.01658(8) Uani 1 1 d . . .
H1N1 H 0.132(2) 0.216(2) 0.1904(10) 0.039(4) Uiso 1 1 d D . .
H2N1 H 0.229(3) 0.2647(15) 0.1807(10) 0.039(4) Uiso 1 1 d D . .
P1 P 0.06821(5) 0.02823(4) 0.14848(2) 0.01553(13) Uani 1 1 d . . .
P2 P 0.40386(5) 0.17253(4) 0.12098(2) 0.01629(13) Uani 1 1 d . . .
N1 N 0.1912(2) 0.21330(19) 0.17736(10) 0.0447(7) Uani 1 1 d D . .
C1 C 0.2709(2) 0.00377(16) 0.09954(8) 0.0160(5) Uani 1 1 d . . .
C2 C 0.3668(2) 0.00902(16) 0.06988(8) 0.0156(5) Uani 1 1 d . . .
C3 C 0.3831(2) -0.06313(17) 0.03713(8) 0.0171(5) Uani 1 1 d . . .
H3 H 0.448(2) -0.0582(16) 0.0167(8) 0.020(6) Uiso 1 1 d . . .
C4 C 0.3065(2) -0.14338(17) 0.03265(8) 0.0193(5) Uani 1 1 d . . .
H4 H 0.317(2) -0.1942(17) 0.0096(9) 0.019(6) Uiso 1 1 d . . .
C5 C 0.2154(2) -0.15315(16) 0.06240(8) 0.0187(5) Uani 1 1 d . . .
H5 H 0.162(2) -0.2086(16) 0.0602(8) 0.012(6) Uiso 1 1 d . . .
C6 C 0.1975(2) -0.08200(16) 0.09515(8) 0.0164(5) Uani 1 1 d . . .
C7 C 0.0978(2) -0.09365(17) 0.12754(9) 0.0191(5) Uani 1 1 d . . .
H7A H 0.026(2) -0.1245(18) 0.1120(9) 0.028(7) Uiso 1 1 d . . .
H7B H 0.133(2) -0.1335(17) 0.1542(9) 0.026(7) Uiso 1 1 d . . .
C8 C 0.4506(2) 0.09650(17) 0.07345(9) 0.0212(5) Uani 1 1 d . . .
H8A H 0.442(2) 0.1304(18) 0.0438(9) 0.023(7) Uiso 1 1 d . . .
H8B H 0.538(2) 0.0789(18) 0.0797(9) 0.027(7) Uiso 1 1 d . . .
C9 C 0.5366(2) 0.17069(18) 0.16582(9) 0.0231(5) Uani 1 1 d . . .
H9 H 0.606(2) 0.1844(18) 0.1505(9) 0.029(7) Uiso 1 1 d . . .
C10 C 0.5251(3) 0.2477(2) 0.20308(10) 0.0290(6) Uani 1 1 d . . .
H10A H 0.449(3) 0.239(2) 0.2181(10) 0.039(8) Uiso 1 1 d . . .
H10B H 0.598(2) 0.2462(17) 0.2275(9) 0.026(7) Uiso 1 1 d . . .
H10C H 0.530(3) 0.312(2) 0.1919(10) 0.040(9) Uiso 1 1 d . . .
C11 C 0.5493(3) 0.0697(2) 0.18751(12) 0.0338(7) Uani 1 1 d . . .
H11A H 0.559(3) 0.025(2) 0.1660(10) 0.036(8) Uiso 1 1 d . . .
H11B H 0.478(3) 0.051(2) 0.2028(10) 0.038(8) Uiso 1 1 d . . .
H11C H 0.619(3) 0.066(2) 0.2115(11) 0.042(8) Uiso 1 1 d . . .
C12 C 0.4021(2) 0.29703(17) 0.09764(9) 0.0197(5) Uani 1 1 d . . .
H12 H 0.380(2) 0.3351(16) 0.1228(8) 0.014(6) Uiso 1 1 d . . .
C13 C 0.3041(3) 0.3063(2) 0.05638(10) 0.0274(6) Uani 1 1 d . . .
H13A H 0.293(3) 0.376(2) 0.0485(11) 0.061(11) Uiso 1 1 d . . .
H13B H 0.322(2) 0.2695(17) 0.0293(9) 0.019(6) Uiso 1 1 d . . .
H13C H 0.226(2) 0.2834(18) 0.0639(9) 0.025(7) Uiso 1 1 d . . .
C14 C 0.5273(2) 0.3310(2) 0.08419(10) 0.0258(6) Uani 1 1 d . . .
H14A H 0.556(2) 0.2867(18) 0.0624(9) 0.025(7) Uiso 1 1 d . . .
H14B H 0.586(3) 0.341(2) 0.1113(11) 0.039(8) Uiso 1 1 d . . .
H14C H 0.516(3) 0.394(2) 0.0699(10) 0.043(9) Uiso 1 1 d . . .
C15 C 0.0126(2) 0.01113(19) 0.20603(8) 0.0214(5) Uani 1 1 d . . .
H15 H -0.014(2) 0.0729(17) 0.2156(8) 0.015(6) Uiso 1 1 d . . .
C16 C 0.1188(3) -0.0218(2) 0.24136(10) 0.0289(6) Uani 1 1 d . . .
H16A H 0.189(3) 0.023(2) 0.2429(10) 0.044(9) Uiso 1 1 d . . .
H16B H 0.151(3) -0.085(2) 0.2327(10) 0.039(8) Uiso 1 1 d . . .
H16C H 0.091(2) -0.0292(19) 0.2728(10) 0.034(8) Uiso 1 1 d . . .
C17 C -0.0981(3) -0.0573(2) 0.20502(10) 0.0287(6) Uani 1 1 d . . .
H17A H -0.123(3) -0.058(2) 0.2357(11) 0.050(9) Uiso 1 1 d . . .
H17B H -0.076(2) -0.125(2) 0.1961(9) 0.030(8) Uiso 1 1 d . . .
H17C H -0.166(3) -0.0354(19) 0.1817(10) 0.033(8) Uiso 1 1 d . . .
C18 C -0.0678(2) 0.07019(18) 0.11054(8) 0.0192(5) Uani 1 1 d . . .
H18 H -0.130(2) 0.0222(17) 0.1106(9) 0.022(7) Uiso 1 1 d . . .
C19 C -0.0315(3) 0.0856(2) 0.06134(9) 0.0229(5) Uani 1 1 d . . .
H19A H 0.001(2) 0.0261(19) 0.0491(9) 0.024(7) Uiso 1 1 d . . .
H19B H 0.031(2) 0.1340(18) 0.0629(9) 0.021(7) Uiso 1 1 d . . .
H19C H -0.100(3) 0.1077(19) 0.0410(10) 0.038(8) Uiso 1 1 d . . .
C20 C -0.1211(2) 0.1628(2) 0.12919(10) 0.0249(5) Uani 1 1 d . . .
H20A H -0.155(2) 0.1514(19) 0.1599(10) 0.034(8) Uiso 1 1 d . . .
H20B H -0.186(3) 0.187(2) 0.1042(11) 0.045(9) Uiso 1 1 d . . .
H20C H -0.062(3) 0.2124(19) 0.1347(10) 0.035(8) Uiso 1 1 d . . .
Ni2 Ni 0.74261(3) 0.61770(2) 0.136374(10) 0.01616(8) Uani 1 1 d . . .
P3 P 0.90720(5) 0.55012(4) 0.11567(2) 0.01661(13) Uani 1 1 d . . .
P4 P 0.57567(5) 0.69857(4) 0.14289(2) 0.01614(13) Uani 1 1 d . . .
N2 N 0.7016(2) 0.51777(18) 0.17666(9) 0.0380(6) Uani 1 1 d D . .
H1N2 H 0.6357(19) 0.519(2) 0.1862(10) 0.039(4) Uiso 1 1 d D . .
H2N2 H 0.735(3) 0.4646(15) 0.1804(10) 0.039(4) Uiso 1 1 d D . .
C21 C 0.7807(2) 0.72203(16) 0.09542(8) 0.0170(5) Uani 1 1 d . . .
C22 C 0.7078(2) 0.80792(16) 0.09038(8) 0.0162(5) Uani 1 1 d . . .
C23 C 0.7261(2) 0.87812(17) 0.05736(8) 0.0186(5) Uani 1 1 d . . .
H23 H 0.671(2) 0.9347(16) 0.0534(8) 0.013(6) Uiso 1 1 d . . .
C24 C 0.8188(2) 0.86792(17) 0.02815(8) 0.0199(5) Uani 1 1 d . . .
H24 H 0.830(2) 0.9131(18) 0.0044(9) 0.023(7) Uiso 1 1 d . . .
C25 C 0.8947(2) 0.78713(17) 0.03307(8) 0.0186(5) Uani 1 1 d . . .
H25 H 0.957(2) 0.7774(16) 0.0135(8) 0.017(6) Uiso 1 1 d . . .
C26 C 0.8775(2) 0.71603(16) 0.06612(8) 0.0166(5) Uani 1 1 d . . .
C27 C 0.9625(2) 0.62946(18) 0.07090(9) 0.0214(5) Uani 1 1 d . . .
H27A H 0.963(2) 0.5954(18) 0.0413(10) 0.029(7) Uiso 1 1 d . . .
H27B H 1.043(2) 0.6474(17) 0.0812(9) 0.020(7) Uiso 1 1 d . . .
C28 C 0.6074(2) 0.82054(17) 0.12238(9) 0.0194(5) Uani 1 1 d . . .
H28A H 0.535(2) 0.8512(19) 0.1067(9) 0.029(7) Uiso 1 1 d . . .
H28B H 0.640(2) 0.8603(16) 0.1496(8) 0.012(6) Uiso 1 1 d . . .
C29 C 0.5150(2) 0.71477(18) 0.19979(8) 0.0191(5) Uani 1 1 d . . .
H29 H 0.490(2) 0.6522(19) 0.2083(9) 0.026(7) Uiso 1 1 d . . .
C30 C 0.6183(3) 0.7481(2) 0.23591(10) 0.0289(6) Uani 1 1 d . . .
H30A H 0.685(2) 0.7045(19) 0.2389(9) 0.026(7) Uiso 1 1 d . . .
H30B H 0.588(2) 0.7532(18) 0.2678(10) 0.028(7) Uiso 1 1 d . . .
H30C H 0.649(3) 0.811(2) 0.2279(11) 0.051(10) Uiso 1 1 d . . .
C31 C 0.4033(3) 0.7824(2) 0.19770(10) 0.0274(6) Uani 1 1 d . . .
H31A H 0.368(3) 0.782(2) 0.2274(10) 0.040(8) Uiso 1 1 d . . .
H31B H 0.337(2) 0.7614(18) 0.1738(9) 0.027(7) Uiso 1 1 d . . .
H31C H 0.429(3) 0.848(2) 0.1882(11) 0.046(9) Uiso 1 1 d . . .
C32 C 0.4421(2) 0.65620(18) 0.10352(8) 0.0206(5) Uani 1 1 d . . .
H32 H 0.383(2) 0.7076(17) 0.1001(8) 0.020(7) Uiso 1 1 d . . .
C33 C 0.4807(3) 0.6397(2) 0.05456(9) 0.0253(6) Uani 1 1 d . . .
H33A H 0.405(2) 0.6202(16) 0.0328(9) 0.021(7) Uiso 1 1 d . . .
H33B H 0.518(3) 0.697(2) 0.0410(10) 0.039(8) Uiso 1 1 d . . .
H33C H 0.540(2) 0.5887(17) 0.0557(8) 0.018(6) Uiso 1 1 d . . .
C34 C 0.3856(3) 0.5651(2) 0.12235(10) 0.0271(6) Uani 1 1 d . . .
H34A H 0.351(2) 0.5781(18) 0.1509(9) 0.023(7) Uiso 1 1 d . . .
H34B H 0.446(3) 0.5152(19) 0.1274(9) 0.030(7) Uiso 1 1 d . . .
H34C H 0.327(3) 0.540(2) 0.0997(11) 0.047(9) Uiso 1 1 d . . .
C35 C 1.0413(2) 0.53723(18) 0.15942(9) 0.0218(5) Uani 1 1 d . . .
H35 H 1.113(3) 0.5200(18) 0.1414(9) 0.034(8) Uiso 1 1 d . . .
C36 C 1.0209(3) 0.4582(2) 0.19512(10) 0.0287(6) Uani 1 1 d . . .
H36A H 1.011(2) 0.3945(19) 0.1803(10) 0.030(8) Uiso 1 1 d . . .
H36B H 0.951(3) 0.472(2) 0.2134(10) 0.040(8) Uiso 1 1 d . . .
H36C H 1.096(3) 0.4503(19) 0.2188(10) 0.033(8) Uiso 1 1 d . . .
C37 C 1.0667(3) 0.6348(2) 0.18397(12) 0.0335(7) Uani 1 1 d . . .
H37A H 0.996(3) 0.659(2) 0.1996(11) 0.052(10) Uiso 1 1 d . . .
H37B H 1.081(3) 0.685(2) 0.1627(10) 0.035(8) Uiso 1 1 d . . .
H37C H 1.144(3) 0.629(2) 0.2063(12) 0.055(10) Uiso 1 1 d . . .
C38 C 0.8877(2) 0.43034(17) 0.08742(9) 0.0217(5) Uani 1 1 d . . .
H38 H 0.851(2) 0.3913(16) 0.1104(8) 0.017(6) Uiso 1 1 d . . .
C39 C 1.0078(3) 0.3860(2) 0.07440(10) 0.0265(6) Uani 1 1 d . . .
H39A H 1.066(2) 0.3687(18) 0.1039(10) 0.030(7) Uiso 1 1 d . . .
H39B H 1.048(2) 0.4301(19) 0.0530(9) 0.032(7) Uiso 1 1 d . . .
H39C H 0.987(2) 0.328(2) 0.0584(10) 0.034(8) Uiso 1 1 d . . .
C40 C 0.7927(3) 0.4367(2) 0.04488(10) 0.0310(6) Uani 1 1 d . . .
H40A H 0.717(3) 0.4666(19) 0.0519(10) 0.034(8) Uiso 1 1 d . . .
H40B H 0.771(2) 0.373(2) 0.0318(10) 0.036(8) Uiso 1 1 d . . .
H40C H 0.825(3) 0.477(2) 0.0201(10) 0.035(8) Uiso 1 1 d . . .
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 1.872(2) . ?
Ni1 C1 1.931(2) . ?
Ni1 P2 2.1585(6) . ?
Ni1 P1 2.1587(6) . ?
P1 C7 1.820(2) . ?
P1 C15 1.834(2) . ?
P1 C18 1.840(2) . ?
P2 C8 1.833(2) . ?
P2 C9 1.837(3) . ?
P2 C12 1.838(2) . ?
N1 H1N1 0.781(17) . ?
N1 H2N1 0.818(17) . ?
C1 C2 1.415(3) . ?
C1 C6 1.422(3) . ?
C2 C3 1.392(3) . ?
C2 C8 1.506(3) . ?
C3 C4 1.381(3) . ?
C3 H3 0.96(2) . ?
C4 C5 1.379(3) . ?
C4 H4 0.98(2) . ?
C5 C6 1.385(3) . ?
C5 H5 0.95(2) . ?
C6 C7 1.509(3) . ?
C7 H7A 0.96(3) . ?
C7 H7B 0.99(3) . ?
C8 H8A 0.97(3) . ?
C8 H8B 0.98(3) . ?
C9 C10 1.521(4) . ?
C9 C11 1.522(4) . ?
C9 H9 0.93(3) . ?
C10 H10A 0.98(3) . ?
C10 H10B 1.01(3) . ?
C10 H10C 0.95(3) . ?
C11 H11A 0.89(3) . ?
C11 H11B 0.96(3) . ?
C11 H11C 0.97(3) . ?
C12 C13 1.519(4) . ?
C12 C14 1.527(3) . ?
C12 H12 0.94(2) . ?
C13 H13A 0.99(3) . ?
C13 H13B 0.96(2) . ?
C13 H13C 0.95(3) . ?
C14 H14A 0.95(3) . ?
C14 H14B 0.96(3) . ?
C14 H14C 0.96(3) . ?
C15 C17 1.527(3) . ?
C15 C16 1.528(4) . ?
C15 H15 0.95(2) . ?
C16 H16A 0.98(3) . ?
C16 H16B 0.98(3) . ?
C16 H16C 0.99(3) . ?
C17 H17A 0.95(3) . ?
C17 H17B 1.00(3) . ?
C17 H17C 0.99(3) . ?
C18 C20 1.519(3) . ?
C18 C19 1.522(3) . ?
C18 H18 0.94(2) . ?
C19 H19A 0.97(3) . ?
C19 H19B 0.95(3) . ?
C19 H19C 0.95(3) . ?
C20 H20A 1.00(3) . ?
C20 H20B 1.01(3) . ?
C20 H20C 0.94(3) . ?
Ni2 N2 1.880(2) . ?
Ni2 C21 1.928(2) . ?
Ni2 P4 2.1535(6) . ?
Ni2 P3 2.1539(6) . ?
P3 C27 1.835(2) . ?
P3 C35 1.837(3) . ?
P3 C38 1.839(2) . ?
P4 C28 1.822(2) . ?
P4 C29 1.840(2) . ?
P4 C32 1.845(2) . ?
N2 H1N2 0.794(17) . ?
N2 H2N2 0.820(17) . ?
C21 C26 1.416(3) . ?
C21 C22 1.421(3) . ?
C22 C23 1.383(3) . ?
C22 C28 1.508(3) . ?
C23 C24 1.383(3) . ?
C23 H23 0.98(2) . ?
C24 C25 1.383(3) . ?
C24 H24 0.94(2) . ?
C25 C26 1.389(3) . ?
C25 H25 0.93(2) . ?
C26 C27 1.504(3) . ?
C27 H27A 0.97(3) . ?
C27 H27B 0.93(2) . ?
C28 H28A 0.97(3) . ?
C28 H28B 0.99(2) . ?
C29 C30 1.522(4) . ?
C29 C31 1.526(3) . ?
C29 H29 0.94(3) . ?
C30 H30A 0.94(3) . ?
C30 H30B 1.01(3) . ?
C30 H30C 0.96(3) . ?
C31 H31A 0.97(3) . ?
C31 H31B 0.99(3) . ?
C31 H31C 0.98(3) . ?
C32 C34 1.519(4) . ?
C32 C33 1.527(3) . ?
C32 H32 0.95(2) . ?
C33 H33A 1.02(3) . ?
C33 H33B 0.98(3) . ?
C33 H33C 0.95(2) . ?
C34 H34A 0.96(3) . ?
C34 H34B 0.95(3) . ?
C34 H34C 0.93(3) . ?
C35 C36 1.526(4) . ?
C35 C37 1.527(4) . ?
C35 H35 1.00(3) . ?
C36 H36A 0.97(3) . ?
C36 H36B 0.98(3) . ?
C36 H36C 1.02(3) . ?
C37 H37A 0.98(3) . ?
C37 H37B 0.94(3) . ?
C37 H37C 1.01(3) . ?
C38 C40 1.523(4) . ?
C38 C39 1.523(3) . ?
C38 H38 0.97(2) . ?
C39 H39A 1.04(3) . ?
C39 H39B 0.99(3) . ?
C39 H39C 0.93(3) . ?
C40 H40A 0.96(3) . ?
C40 H40B 0.98(3) . ?
C40 H40C 0.99(3) . ?
