#------------------------------------------------------------------------------
#$Date: 2017-02-15 11:10:29 +0200 (Wed, 15 Feb 2017) $
#$Revision: 192127 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/24/4062403.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_4062403
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            'C39 H50 Cl4 N4 O Zr2'
_chemical_formula_weight         915.07
_chemical_name_common            (iPr4Xan)Zr2Cp2Cl4
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7785(4)
_cell_length_b                   18.0385(5)
_cell_length_c                   17.8506(5)
_cell_measurement_temperature    137(2)
_cell_volume                     4114.7(2)
_diffrn_ambient_temperature      137(2)
_exptl_crystal_density_diffrn    1.477
_cod_database_code               4062403
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'
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 -0.851056(17) -0.496837(12) 0.090758(17) 0.02134(5) Uani 1 1 d . . .
Zr2 Zr -0.522642(17) -0.641434(12) -0.153969(14) 0.02245(5) Uani 1 1 d . . .
Cl1 Cl -0.66709(5) -0.51320(4) 0.11662(4) 0.03257(13) Uani 1 1 d . . .
Cl2 Cl -0.87159(6) -0.62716(4) 0.05919(4) 0.03084(13) Uani 1 1 d . . .
Cl3 Cl -0.33317(5) -0.62845(4) -0.15872(6) 0.04437(18) Uani 1 1 d . . .
Cl4 Cl -0.52196(6) -0.71573(4) -0.26722(4) 0.03728(16) Uani 1 1 d . . .
O1 O -0.77436(13) -0.40002(9) -0.16223(10) 0.0228(3) Uani 1 1 d . . .
N1 N -0.81667(18) -0.39594(12) 0.02278(12) 0.0244(4) Uani 1 1 d . . .
N2 N -0.94757(18) -0.47129(12) -0.00996(13) 0.0240(4) Uani 1 1 d . . .
N3 N -0.53298(17) -0.51984(12) -0.13317(13) 0.0246(4) Uani 1 1 d . . .
N4 N -0.65423(16) -0.57614(12) -0.20134(13) 0.0235(4) Uani 1 1 d . . .
C1 C -0.8206(3) -0.26224(18) 0.0560(3) 0.0493(9) Uani 1 1 d . . .
H1A H -0.8898 -0.2588 0.0326 0.074 Uiso 1 1 calc R . .
H1B H -0.7830 -0.2154 0.0489 0.074 Uiso 1 1 calc R . .
H1C H -0.8286 -0.2721 0.1096 0.074 Uiso 1 1 calc R . .
C2 C -0.7587(2) -0.32529(14) 0.01964(16) 0.0297(5) Uani 1 1 d . . .
H2 H -0.7479 -0.3124 -0.0343 0.036 Uiso 1 1 calc R . .
C3 C -0.6520(3) -0.3332(2) 0.0558(2) 0.0452(8) Uani 1 1 d . . .
H3A H -0.6605 -0.3473 0.1085 0.068 Uiso 1 1 calc R . .
H3B H -0.6145 -0.2859 0.0528 0.068 Uiso 1 1 calc R . .
H3C H -0.6120 -0.3716 0.0296 0.068 Uiso 1 1 calc R . .
C4 C -1.1084(2) -0.54455(18) -0.02280(19) 0.0374(6) Uani 1 1 d . . .
H4A H -1.0778 -0.5847 0.0070 0.056 Uiso 1 1 calc R . .
H4B H -1.1576 -0.5653 -0.0593 0.056 Uiso 1 1 calc R . .
H4C H -1.1456 -0.5102 0.0104 0.056 Uiso 1 1 calc R . .
C5 C -1.0223(2) -0.50346(14) -0.06365(17) 0.0272(5) Uani 1 1 d . . .
H5 H -1.0551 -0.4619 -0.0924 0.033 Uiso 1 1 calc R . .
C6 C -0.9638(3) -0.55283(17) -0.11905(17) 0.0351(6) Uani 1 1 d . . .
H6A H -0.9142 -0.5227 -0.1478 0.053 Uiso 1 1 calc R . .
H6B H -1.0140 -0.5761 -0.1533 0.053 Uiso 1 1 calc R . .
H6C H -0.9257 -0.5914 -0.0916 0.053 Uiso 1 1 calc R . .
C7 C -0.8915(2) -0.41098(13) -0.02710(14) 0.0219(4) Uani 1 1 d . . .
C8 C -0.9192(2) -0.36091(12) -0.09041(15) 0.0229(4) Uani 1 1 d . . .
C9 C -1.0093(2) -0.31779(16) -0.08181(17) 0.0307(5) Uani 1 1 d . . .
H9 H -1.0514 -0.3238 -0.0384 0.037 Uiso 1 1 calc R . .
C10 C -1.0380(2) -0.26657(16) -0.13553(17) 0.0327(6) Uani 1 1 d . . .
H10 H -1.0998 -0.2379 -0.1294 0.039 Uiso 1 1 calc R . .
C11 C -0.9762(2) -0.25737(15) -0.19801(16) 0.0294(5) Uani 1 1 d . . .
H11 H -0.9954 -0.2213 -0.2343 0.035 Uiso 1 1 calc R . .
C12 C -0.8853(2) -0.29983(13) -0.20976(14) 0.0230(4) Uani 1 1 d . . .
C13 C -0.85937(17) -0.35258(12) -0.15604(17) 0.0218(4) Uani 1 1 d . . .
C14 C -0.7780(3) -0.20379(14) -0.27508(18) 0.0347(6) Uani 1 1 d . . .
H14A H -0.7399 -0.1954 -0.2282 0.052 Uiso 1 1 calc R . .
H14B H -0.8381 -0.1702 -0.2776 0.052 Uiso 1 1 calc R . .
H14C H -0.7314 -0.1944 -0.3176 0.052 Uiso 1 1 calc R . .
C15 C -0.8168(2) -0.28496(13) -0.27795(14) 0.0238(4) Uani 1 1 d . . .
C16 C -0.8816(2) -0.29672(18) -0.35058(17) 0.0344(6) Uani 1 1 d . . .
H16A H -0.8386 -0.2844 -0.3943 0.052 Uiso 1 1 calc R . .
H16B H -0.9435 -0.2646 -0.3495 0.052 Uiso 1 1 calc R . .
H16C H -0.9038 -0.3486 -0.3538 0.052 Uiso 1 1 calc R . .
C17 C -0.70906(19) -0.39231(12) -0.22403(13) 0.0202(4) Uani 1 1 d . . .
C18 C -0.72360(19) -0.33738(13) -0.27841(14) 0.0219(4) Uani 1 1 d . . .
C19 C -0.6503(2) -0.33175(14) -0.33605(15) 0.0255(5) Uani 1 1 d . . .
H19 H -0.6587 -0.2943 -0.3729 0.031 Uiso 1 1 calc R . .
C20 C -0.5657(2) -0.37932(15) -0.34089(16) 0.0269(5) Uani 1 1 d . . .
H20 H -0.5156 -0.3738 -0.3798 0.032 Uiso 1 1 calc R . .
C21 C -0.5549(2) -0.43526(14) -0.28810(15) 0.0253(4) Uani 1 1 d . . .
H21 H -0.4979 -0.4688 -0.2920 0.030 Uiso 1 1 calc R . .
C22 C -0.6262(2) -0.44326(13) -0.22918(14) 0.0223(4) Uani 1 1 d . . .
C23 C -0.60886(19) -0.51190(13) -0.18358(14) 0.0220(4) Uani 1 1 d . . .
C24 C -0.4490(3) -0.47336(19) -0.02009(18) 0.0363(6) Uani 1 1 d . . .
H24A H -0.5129 -0.4869 0.0070 0.055 Uiso 1 1 calc R . .
H24B H -0.4174 -0.4297 0.0034 0.055 Uiso 1 1 calc R . .
H24C H -0.3994 -0.5148 -0.0185 0.055 Uiso 1 1 calc R . .
C25 C -0.4759(2) -0.45581(15) -0.10112(16) 0.0278(5) Uani 1 1 d . . .
H25 H -0.5230 -0.4116 -0.1021 0.033 Uiso 1 1 calc R . .
C26 C -0.3754(3) -0.43684(18) -0.1434(2) 0.0399(7) Uani 1 1 d . . .
H26A H -0.3255 -0.4778 -0.1385 0.060 Uiso 1 1 calc R . .
H26B H -0.3447 -0.3916 -0.1223 0.060 Uiso 1 1 calc R . .
H26C H -0.3915 -0.4289 -0.1964 0.060 Uiso 1 1 calc R . .
C27 C -0.7024(3) -0.58010(16) -0.33824(17) 0.0351(6) Uani 1 1 d . . .
H27A H -0.6742 -0.5306 -0.3487 0.053 Uiso 1 1 calc R . .
H27B H -0.7616 -0.5900 -0.3717 0.053 Uiso 1 1 calc R . .
H27C H -0.6478 -0.6173 -0.3465 0.053 Uiso 1 1 calc R . .
C28 C -0.7393(2) -0.58376(14) -0.25694(16) 0.0273(5) Uani 1 1 d . . .
H28 H -0.7900 -0.5423 -0.2487 0.033 Uiso 1 1 calc R . .
C29 C -0.7966(2) -0.65657(16) -0.24189(19) 0.0347(6) Uani 1 1 d . . .
H29A H -0.7482 -0.6982 -0.2489 0.052 Uiso 1 1 calc R . .
H29B H -0.8554 -0.6615 -0.2768 0.052 Uiso 1 1 calc R . .
H29C H -0.8230 -0.6568 -0.1903 0.052 Uiso 1 1 calc R . .
C30 C -0.9444(3) -0.53180(18) 0.20879(17) 0.0351(6) Uani 1 1 d . . .
H30 H -0.9531 -0.5829 0.2199 0.049 Uiso 1 1 calc R . .
C31 C -1.0141(2) -0.4876(2) 0.16718(18) 0.0348(6) Uani 1 1 d . . .
H31 H -1.0782 -0.5034 0.1454 0.049 Uiso 1 1 calc R . .
C32 C -0.9709(3) -0.41543(18) 0.16374(18) 0.0394(7) Uani 1 1 d . . .
H32 H -1.0010 -0.3740 0.1389 0.055 Uiso 1 1 calc R . .
C33 C -0.8765(3) -0.41560(19) 0.20318(18) 0.0396(7) Uani 1 1 d . . .
H33 H -0.8313 -0.3743 0.2100 0.055 Uiso 1 1 calc R . .
C34 C -0.8600(3) -0.4873(2) 0.23100(19) 0.0395(7) Uani 1 1 d . . .
H34 H -0.8017 -0.5031 0.2599 0.055 Uiso 1 1 calc R . .
C35 C -0.5883(3) -0.65125(18) -0.02235(18) 0.0390(7) Uani 1 1 d . . .
H35 H -0.6030 -0.6071 0.0046 0.055 Uiso 1 1 calc R . .
C36 C -0.4913(3) -0.6882(2) -0.02497(19) 0.0421(7) Uani 1 1 d . . .
H36 H -0.4294 -0.6736 0.0005 0.059 Uiso 1 1 calc R . .
C37 C -0.5022(4) -0.75018(19) -0.0717(2) 0.0498(9) Uani 1 1 d . . .
H37 H -0.4485 -0.7845 -0.0842 0.070 Uiso 1 1 calc R . .
C38 C -0.6058(4) -0.75256(19) -0.0964(2) 0.0523(10) Uani 1 1 d . . .
H38 H -0.6354 -0.7893 -0.1281 0.073 Uiso 1 1 calc R . .
C39 C -0.6588(3) -0.6910(2) -0.0663(2) 0.0470(8) Uani 1 1 d . . .
H39 H -0.7301 -0.6786 -0.0746 0.066 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
Zr1 N2 2.228(2) . ?
Zr1 N1 2.231(2) . ?
Zr1 Cl1 2.4138(7) . ?
Zr1 Cl2 2.4317(7) . ?
Zr1 C32 2.490(3) . ?
Zr1 C31 2.496(3) . ?
Zr1 C30 2.502(3) . ?
Zr1 C33 2.506(3) . ?
Zr1 C34 2.512(3) . ?
Zr1 C7 2.663(2) . ?
Zr2 N4 2.220(2) . ?
Zr2 N3 2.229(2) . ?
Zr2 Cl4 2.4256(7) . ?
Zr2 Cl3 2.4340(7) . ?
Zr2 C37 2.465(3) . ?
Zr2 C36 2.485(3) . ?
Zr2 C38 2.490(3) . ?
Zr2 C35 2.501(3) . ?
Zr2 C39 2.504(3) . ?
Zr2 C23 2.637(2) . ?
O1 C13 1.387(3) . ?
O1 C17 1.390(3) . ?
N1 C7 1.335(3) . ?
N1 C2 1.475(3) . ?
N2 C7 1.338(3) . ?
N2 C5 1.472(3) . ?
N3 C23 1.331(3) . ?
N3 C25 1.481(3) . ?
N4 C23 1.334(3) . ?
N4 C28 1.479(3) . ?
C1 C2 1.529(4) . ?
C2 C3 1.516(4) . ?
C4 C5 1.514(4) . ?
C5 C6 1.527(4) . ?
C7 C8 1.489(3) . ?
C8 C9 1.398(4) . ?
C8 C13 1.407(4) . ?
C9 C10 1.381(4) . ?
C10 C11 1.377(4) . ?
C11 C12 1.407(3) . ?
C12 C13 1.391(3) . ?
C12 C15 1.523(4) . ?
C14 C15 1.547(4) . ?
C15 C18 1.520(3) . ?
C15 C16 1.554(4) . ?
C17 C18 1.400(3) . ?
C17 C22 1.405(3) . ?
C18 C19 1.395(4) . ?
C19 C20 1.383(4) . ?
C20 C21 1.388(4) . ?
C21 C22 1.399(3) . ?
C22 C23 1.498(3) . ?
C24 C25 1.520(4) . ?
C25 C26 1.528(4) . ?
C27 C28 1.528(4) . ?
C28 C29 1.527(4) . ?
C30 C34 1.402(5) . ?
C30 C31 1.407(5) . ?
C31 C32 1.416(5) . ?
C32 C33 1.397(5) . ?
C33 C34 1.402(5) . ?
C35 C39 1.393(5) . ?
C35 C36 1.407(5) . ?
C36 C37 1.402(5) . ?
C37 C38 1.397(6) . ?
C38 C39 1.408(6) . ?
