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#$Date: 2017-02-15 11:10:29 +0200 (Wed, 15 Feb 2017) $
#$Revision: 192127 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/24/4062405.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_4062405
loop_
_publ_author_name
'Hagadorn, John R.'
'McNevin, Michael J.'
'Wiedenfeld, Grant'
'Shoemaker, Richard'
_publ_section_title
;
 Dizirconium Complexes Supported by Preorganized Binucleating Bis(amidinates)
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              4818
_journal_page_last               4824
_journal_paper_doi               10.1021/om034063c
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C41 H76 N10 O Zr2'
_chemical_formula_weight         907.56
_chemical_name_common            (iPr4Xan)Zr2(NMe2)6
_space_group_IT_number           154
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   13.3607(3)
_cell_length_b                   13.3607(3)
_cell_length_c                   23.5264(8)
_cell_measurement_temperature    143(2)
_cell_volume                     3637.01(17)
_diffrn_ambient_temperature      143(2)
_exptl_crystal_density_diffrn    1.243
_cod_original_sg_symbol_H-M      'P 3 2 21'
_cod_database_code               4062405
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
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
Zr1 Zr 0.983732(14) 0.300030(13) 0.133238(6) 0.02438(5) Uani 1 1 d . . .
O1 O 0.54119(13) 0.0000 0.1667 0.0259(3) Uani 1 2 d S . .
N1 N 0.80812(13) 0.15661(14) 0.11000(7) 0.0261(3) Uani 1 1 d . . .
N2 N 0.81762(12) 0.26985(14) 0.18227(6) 0.0265(3) Uani 1 1 d . . .
N3 N 1.02766(15) 0.45271(14) 0.09389(7) 0.0331(3) Uani 1 1 d . . .
N4 N 1.07324(15) 0.24226(16) 0.08367(8) 0.0346(3) Uani 1 1 d . . .
N5 N 1.07959(14) 0.32978(17) 0.20656(7) 0.0361(4) Uani 1 1 d . . .
C1 C 0.7842(2) 0.1287(2) 0.00623(9) 0.0439(5) Uani 1 1 d . . .
H1A H 0.7615 0.1877 0.0026 0.066 Uiso 1 1 calc R . .
H1B H 0.7457 0.0699 -0.0233 0.066 Uiso 1 1 calc R . .
H1C H 0.8682 0.1648 0.0018 0.066 Uiso 1 1 calc R . .
C2 C 0.74915(17) 0.07260(17) 0.06417(8) 0.0311(4) Uani 1 1 d . . .
H2 H 0.6639 0.0394 0.0687 0.040 Uiso 1 1 calc R . .
C3 C 0.7767(2) -0.0249(2) 0.07036(11) 0.0466(5) Uani 1 1 d . . .
H3A H 0.8598 0.0061 0.0652 0.070 Uiso 1 1 calc R . .
H3B H 0.7340 -0.0842 0.0416 0.070 Uiso 1 1 calc R . .
H3C H 0.7538 -0.0591 0.1083 0.070 Uiso 1 1 calc R . .
C4 C 0.7066(2) 0.2553(2) 0.26847(9) 0.0441(5) Uani 1 1 d . . .
H4A H 0.6420 0.1822 0.2547 0.066 Uiso 1 1 calc R . .
H4B H 0.6765 0.2962 0.2911 0.066 Uiso 1 1 calc R . .
H4C H 0.7575 0.2396 0.2921 0.066 Uiso 1 1 calc R . .
C5 C 0.77463(19) 0.33027(19) 0.21780(9) 0.0332(4) Uani 1 1 d . . .
H5 H 0.7220 0.3467 0.1944 0.043 Uiso 1 1 calc R . .
C6 C 0.8761(2) 0.4449(2) 0.23786(11) 0.0469(5) Uani 1 1 d . . .
H6A H 0.9261 0.4299 0.2627 0.070 Uiso 1 1 calc R . .
H6B H 0.8469 0.4883 0.2589 0.070 Uiso 1 1 calc R . .
H6C H 0.9205 0.4901 0.2049 0.070 Uiso 1 1 calc R . .
C7 C 0.75440(13) 0.20012(15) 0.14052(7) 0.0239(3) Uani 1 1 d . . .
C8 C 0.63824(14) 0.18404(16) 0.12451(7) 0.0249(3) Uani 1 1 d . . .
C9 C 0.63595(17) 0.27191(18) 0.09383(9) 0.0317(4) Uani 1 1 d . . .
H9 H 0.7060 0.3344 0.0797 0.038 Uiso 1 1 calc R . .
C10 C 0.53191(19) 0.26911(19) 0.08358(9) 0.0361(4) Uani 1 1 d . . .
H10 H 0.5301 0.3270 0.0609 0.043 Uiso 1 1 calc R . .
C11 C 0.43137(18) 0.18101(17) 0.10686(8) 0.0329(4) Uani 1 1 d . . .
H11 H 0.3614 0.1821 0.1018 0.039 Uiso 1 1 calc R . .
C12 C 0.42915(15) 0.09019(16) 0.13760(7) 0.0253(3) Uani 1 1 d . . .
C13 C 0.53386(13) 0.09086(15) 0.14304(7) 0.0232(3) Uani 1 1 d . . .
C14 C 0.22226(16) -0.0619(2) 0.12249(9) 0.0390(4) Uani 1 1 d . . .
H14A H 0.2435 -0.1047 0.0959 0.058 Uiso 1 1 calc R . .
H14B H 0.2114 -0.0047 0.1015 0.058 Uiso 1 1 calc R . .
H14C H 0.1502 -0.1158 0.1419 0.058 Uiso 1 1 calc R . .
C16 C 0.9757(2) 0.4582(2) 0.04048(10) 0.0422(5) Uani 1 1 d . . .
H16A H 0.9399 0.5062 0.0453 0.063 Uiso 1 1 calc R . .
H16B H 0.9166 0.3801 0.0291 0.063 Uiso 1 1 calc R . .
H16C H 1.0355 0.4919 0.0111 0.063 Uiso 1 1 calc R . .
C17 C 1.1129(2) 0.5673(2) 0.11333(12) 0.0513(6) Uani 1 1 d . . .
H17A H 1.1760 0.6028 0.0856 0.077 Uiso 1 1 calc R . .
H17B H 1.1437 0.5613 0.1502 0.077 Uiso 1 1 calc R . .
H17C H 1.0766 0.6150 0.1173 0.077 Uiso 1 1 calc R . .
C18 C 1.1258(2) 0.2833(3) 0.02853(10) 0.0471(5) Uani 1 1 d . . .
H18A H 1.2090 0.3118 0.0311 0.071 Uiso 1 1 calc R . .
H18B H 1.1132 0.3461 0.0161 0.071 Uiso 1 1 calc R . .
H18C H 1.0909 0.2198 0.0010 0.071 Uiso 1 1 calc R . .
C19 C 1.0912(3) 0.1502(3) 0.10363(13) 0.0538(6) Uani 1 1 d . . .
H19A H 1.0543 0.0846 0.0774 0.081 Uiso 1 1 calc R . .
H19B H 1.0573 0.1258 0.1416 0.081 Uiso 1 1 calc R . .
H19C H 1.1743 0.1778 0.1055 0.081 Uiso 1 1 calc R . .
C20 C 1.2035(2) 0.3743(3) 0.20215(12) 0.0596(8) Uani 1 1 d . . .
H20A H 1.2450 0.4462 0.2240 0.089 Uiso 1 1 calc R . .
H20B H 1.2270 0.3896 0.1622 0.089 Uiso 1 1 calc R . .
H20C H 1.2220 0.3172 0.2173 0.089 Uiso 1 1 calc R . .
C21 C 1.0446(2) 0.3056(2) 0.26521(8) 0.0433(5) Uani 1 1 d . . .
H21A H 1.0617 0.2471 0.2797 0.065 Uiso 1 1 calc R . .
H21B H 0.9614 0.2768 0.2682 0.065 Uiso 1 1 calc R . .
H21C H 1.0868 0.3766 0.2876 0.065 Uiso 1 1 calc R . .
C15 C 0.31908(16) 0.0000 0.1667 0.0261(4) Uiso 1 2 d S . .
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
Zr1 N3 2.0409(17) . ?
Zr1 N5 2.0652(17) . ?
Zr1 N4 2.0759(16) . ?
Zr1 N1 2.2315(15) . ?
Zr1 N2 2.3503(14) . ?
Zr1 C7 2.6664(15) . ?
Zr1 Zr1 7.1190(3) 5 ?
O1 C13 1.3824(18) 5 ?
O1 C13 1.3824(18) . ?
N1 C7 1.337(2) . ?
N1 C2 1.469(2) . ?
N2 C7 1.326(2) . ?
N2 C5 1.464(2) . ?
N3 C17 1.451(3) . ?
N3 C16 1.455(3) . ?
N4 C19 1.444(3) . ?
N4 C18 1.446(3) . ?
N5 C21 1.441(3) . ?
N5 C20 1.457(3) . ?
C1 C2 1.513(3) . ?
C2 C3 1.527(3) . ?
C4 C5 1.530(3) . ?
C5 C6 1.526(3) . ?
C7 C8 1.504(2) . ?
C8 C9 1.391(2) . ?
C8 C13 1.396(2) . ?
C9 C10 1.393(3) . ?
C10 C11 1.382(3) . ?
C11 C12 1.400(2) . ?
C12 C13 1.400(2) . ?
C12 C15 1.520(2) . ?
C14 C15 1.539(2) . ?
C15 C12 1.520(2) 5 ?
C15 C14 1.539(2) 5 ?
