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#$Date: 2018-06-10 15:25:07 +0300 (Sun, 10 Jun 2018) $
#$Revision: 208254 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/11/4061131.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_4061131
loop_
_publ_author_name
'Junpei Kuwabara'
'Daisuke Takeuchi'
'Kohtaro Osakada'
_publ_section_title
;
Preparation and Properties of Cp2Zr(μ-N=CAr2)2PdCl(Me), New Zr/Pd
Heterobimetallic Complexes with Bridging Alkylideneamido Ligands 
;
_journal_name_full               Organometallics
_journal_page_first              5092
_journal_paper_doi               10.1021/om0495269
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety         'C43 H39 Cl N2 Pd Zr '
_chemical_formula_sum            'C43 H39 Cl N2 Pd Zr'
_chemical_formula_weight         816.87
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.262(6)
_cell_length_b                   18.244(6)
_cell_length_c                   11.419(4)
_cell_measurement_temperature    113.1
_cell_volume                     3596.1(20)
_exptl_crystal_density_diffrn    1.509
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-11
;
_cod_original_sg_symbol_Hall     'P 21/N 21/M 21/A '
_cod_original_formula_sum        'C43 H39 Cl N2 Pd Zr '
_cod_database_code               4061131
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
3 -x+1/2,y+1/2,z+1/2
4 x+1/2,-y+1/2,-z+1/2
5 x,-y+1/2,z
6 -x,y+1/2,-z
7 -x+1/2,-y,z+1/2
8 x+1/2,y,-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
Pd(1) Pd 0.14612(2) 0.2500 0.56694(3) 0.02488(10) Uani 1.00 1 d . . .
Zr(1) Zr 0.30958(2) 0.2500 0.57601(4) 0.0257(1) Uani 1.00 1 d . . .
Cl(1) Cl 0.06325(6) 0.16725(6) 0.64285(6) 0.0549(5) Uani 0.70 1 d P . .
N(1) N 0.2281(2) 0.1671(2) 0.5233(2) 0.0257(7) Uani 1.00 1 d . . .
C(1) C 0.06325(6) 0.16725(6) 0.64285(6) 0.0(2) Uani 0.30 1 d P . .
C(2) C 0.2497(3) 0.250000(10) 0.7839(5) 0.048(2) Uani 1.00 1 d . . .
C(3) C 0.2977(3) 0.3102(3) 0.7732(3) 0.066(2) Uani 1.00 1 d . . .
C(4) C 0.3733(2) 0.2861(3) 0.7601(3) 0.085(2) Uani 1.00 1 d . . .
C(5) C 0.4513(3) 0.250000(10) 0.5212(5) 0.053(2) Uani 1.00 1 d . . .
C(6) C 0.4173(2) 0.1882(2) 0.4678(4) 0.0452(13) Uani 1.00 1 d . . .
C(7) C 0.3670(2) 0.2124(2) 0.3830(3) 0.0412(12) Uani 1.00 1 d . . .
C(8) C 0.2156(2) 0.1073(2) 0.4683(3) 0.0283(10) Uani 1.00 1 d . . .
C(9) C 0.2763(2) 0.0486(2) 0.4593(3) 0.0324(10) Uani 1.00 1 d . . .
C(10) C 0.3228(2) 0.0313(2) 0.5533(4) 0.0492(13) Uani 1.00 1 d . . .
C(11) C 0.3800(2) -0.0220(3) 0.5405(5) 0.065(2) Uani 1.00 1 d . . .
C(12) C 0.3900(3) -0.0565(3) 0.4365(7) 0.078(2) Uani 1.00 1 d . . .
C(13) C 0.3450(3) -0.0396(3) 0.3434(5) 0.071(2) Uani 1.00 1 d . . .
C(14) C 0.2878(2) 0.0125(2) 0.3556(4) 0.051(1) Uani 1.00 1 d . . .
C(15) C 0.1409(2) 0.0916(2) 0.4068(3) 0.0277(10) Uani 1.00 1 d . . .
C(16) C 0.1057(2) 0.0236(2) 0.4104(4) 0.0450(13) Uani 1.00 1 d . . .
C(17) C 0.0347(3) 0.0135(3) 0.3578(4) 0.063(2) Uani 1.00 1 d . . .
C(18) C -0.0003(2) 0.0691(3) 0.2982(4) 0.061(2) Uani 1.00 1 d . . .
C(19) C 0.0342(3) 0.1357(3) 0.2910(4) 0.057(2) Uani 1.00 1 d . . .
C(20) C 0.1043(2) 0.1470(2) 0.3440(3) 0.0425(13) Uani 1.00 1 d . . .
C(21) C 0.3720(5) 0.250000(10) 0.0613(7) 0.093(3) Uani 1.00 1 d . . .
C(22) C 0.3348(5) 0.3111(3) 0.0699(5) 0.094(3) Uani 1.00 1 d . . .
C(23) C 0.2594(4) 0.3131(5) 0.0878(5) 0.129(3) Uani 1.00 1 d . . .
C(24) C 0.2164(5) 0.250000(10) 0.0957(8) 0.158(6) Uani 1.00 1 d . . .
H(1) H 0.1958(3) 0.250000(10) 0.8007(5) 0.058(2) Uiso 1.00 1 c . . .
H(2) H 0.2825(3) 0.3595(3) 0.7870(3) 0.079(2) Uiso 1.00 1 c . . .
H(3) H 0.4184(2) 0.3157(3) 0.7651(3) 0.103(3) Uiso 1.00 1 c . . .
H(4) H 0.4938(3) 0.250000(10) 0.5740(5) 0.064(2) Uiso 1.00 1 c . . .
H(5) H 0.4328(2) 0.1387(2) 0.4791(4) 0.054(2) Uiso 1.00 1 c . . .
H(6) H 0.3419(2) 0.1822(2) 0.3268(3) 0.049(2) Uiso 1.00 1 c . . .
H(7) H 0.3167(2) 0.0558(2) 0.6261(4) 0.059(2) Uiso 1.00 1 c . . .
H(8) H 0.4122(2) -0.0359(3) 0.6042(5) 0.078(2) Uiso 1.00 1 c . . .
H(9) H 0.4288(3) -0.0930(3) 0.4277(7) 0.094(2) Uiso 1.00 1 c . . .
H(10) H 0.3532(3) -0.0622(3) 0.2695(5) 0.086(2) Uiso 1.00 1 c . . .
H(11) H 0.2546(2) 0.0238(2) 0.2918(4) 0.061(2) Uiso 1.00 1 c . . .
H(12) H 0.1311(2) -0.0156(2) 0.4495(4) 0.054(2) Uiso 1.00 1 c . . .
H(13) H 0.0102(3) -0.0330(3) 0.3630(4) 0.075(2) Uiso 1.00 1 c . . .
H(14) H -0.0491(2) 0.0612(3) 0.2617(4) 0.073(2) Uiso 1.00 1 c . . .
H(15) H 0.0097(3) 0.1743(3) 0.2493(4) 0.068(2) Uiso 1.00 1 c . . .
H(16) H 0.1286(2) 0.1935(2) 0.3387(3) 0.051(2) Uiso 1.00 1 c . . .
H(17) H 0.4260(5) 0.250000(10) 0.0452(7) 0.111(4) Uiso 1.00 1 c . . .
H(18) H 0.3637(5) 0.3554(3) 0.0674(5) 0.113(3) Uiso 1.00 1 c . . .
H(19) H 0.2342(4) 0.3594(5) 0.0911(5) 0.155(5) Uiso 1.00 1 c . . .
H(20) H 0.1620(5) 0.250000(10) 0.1087(8) 0.190(10) Uiso 1.00 1 c . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pd(1) Zr(1) 2.8235(5) yes . .
Pd(1) Cl(1) 2.253(1) yes . .
Pd(1) N(1) 2.130(3) yes . .
Zr(1) N(1) 2.152(3) yes . .
Zr(1) C(2) 2.589(5) no . .
Zr(1) C(3) 2.514(4) no . .
Zr(1) C(4) 2.462(4) no . .
Zr(1) C(5) 2.525(5) no . .
Zr(1) C(6) 2.502(4) no . .
Zr(1) C(7) 2.512(3) no . .
N(1) C(8) 1.278(4) no . .
C(2) C(3) 1.381(6) no . .
C(2) H(1) 0.950(7) no . .
C(3) C(4) 1.385(6) no . .
C(3) H(2) 0.950(7) no . .
C(4) H(3) 0.950(6) no . .
C(5) C(6) 1.410(5) no . .
C(5) H(4) 0.950(8) no . .
C(6) C(7) 1.373(5) no . .
C(6) H(5) 0.950(6) no . .
C(7) H(6) 0.950(5) no . .
C(8) C(9) 1.501(5) no . .
C(8) C(15) 1.496(5) no . .
C(9) C(10) 1.377(6) no . .
C(9) C(14) 1.370(6) no . .
C(10) C(11) 1.393(6) no . .
C(10) H(7) 0.950(6) no . .
C(11) C(12) 1.355(9) no . .
C(11) H(8) 0.950(8) no . .
C(12) C(13) 1.352(9) no . .
C(12) H(9) 0.950(6) no . .
C(13) C(14) 1.378(6) no . .
C(13) H(10) 0.950(8) no . .
C(14) H(11) 0.950(6) no . .
C(15) C(16) 1.382(5) no . .
C(15) C(20) 1.390(5) no . .
C(16) C(17) 1.378(6) no . .
C(16) H(12) 0.950(6) no . .
C(17) C(18) 1.363(7) no . .
C(17) H(13) 0.950(8) no . .
C(18) C(19) 1.354(7) no . .
C(18) H(14) 0.950(6) no . .
C(19) C(20) 1.368(6) no . .
C(19) H(15) 0.950(7) no . .
C(20) H(16) 0.950(6) no . .
C(21) C(22) 1.290(8) no . .
C(21) H(17) 0.95(1) no . .
C(22) C(23) 1.32(1) no . .
C(22) H(18) 0.950(9) no . .
C(23) C(24) 1.37(1) no . .
C(23) H(19) 0.95(1) no . .
C(24) H(20) 0.95(1) no . .
