#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/4/4300960.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_4300960
_journal_name_full  'Inorganic Chemistry'
_journal_year      2005
_publ_section_title
;
Studies on the Insertion Reaction of Carbon Dioxide into Zn-N Bonds.
Syntheses and Structures of Tetrameric and Dimeric Alkylzinc
Carbamato Complexes
;
loop_
_publ_author_name
'Yongjun Tang, W. Scott Kassel, Lev N. Zakharov,'
' Arnold L. Rheingold, and Richard A. Kemp'
_chemical_formula_sum  'C30 H52 N4 O4 Zn2'
_chemical_formula_weight  663.50
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
_cell_length_a  9.2058(10)
_cell_length_b  9.4827(10)
_cell_length_c  10.5975(11)
_cell_angle_alpha  93.746(2)
_cell_angle_beta  114.231(2)
_cell_angle_gamma  95.017(2)
_cell_volume  835.15(15)
_cell_formula_units_Z  1
_cell_measurement_temperature  100(2)
_exptl_crystal_density_diffrn  1.319
_diffrn_ambient_temperature  100(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
Zn1 Zn 0.014367(19) -0.087533(17) 0.830398(17) 0.01808(8) Uani 1 1 d . . .
N1 N 0.23133(16) -0.11641(14) 0.81219(14) 0.0213(3) Uani 1 1 d . . .
N2 N -0.03153(16) 0.29631(14) 0.83669(13) 0.0185(2) Uani 1 1 d . . .
O1 O 0.05775(14) -0.21725(12) 0.97642(12) 0.0222(2) Uani 1 1 d . . .
O2 O 0.09592(13) 0.11035(11) 0.93838(12) 0.0201(2) Uani 1 1 d . . .
C1 C -0.1718(2) -0.09067(19) 0.64852(17) 0.0253(3) Uani 1 1 d . . .
H1B H -0.2679 -0.0768 0.6639 0.038 Uiso 1 1 calc R . .
H1C H -0.1893 -0.1827 0.5934 0.038 Uiso 1 1 calc R . .
H1D H -0.1505 -0.0140 0.5984 0.038 Uiso 1 1 calc R . .
C2 C 0.00333(17) 0.20385(15) 0.93562(15) 0.0176(3) Uani 1 1 d . . .
C3 C 0.02668(19) 0.28498(17) 0.72756(16) 0.0218(3) Uani 1 1 d . . .
H3A H -0.0669 0.2634 0.6362 0.026 Uiso 1 1 calc R . .
H3B H 0.0905 0.2040 0.7410 0.026 Uiso 1 1 calc R . .
C4 C 0.1295(2) 0.41869(18) 0.72418(19) 0.0259(3) Uani 1 1 d . . .
H4A H 0.0664 0.5011 0.7146 0.031 Uiso 1 1 calc R . .
C5 C 0.2830(2) 0.4504(2) 0.8576(2) 0.0360(4) Uani 1 1 d . . .
H5A H 0.2557 0.4626 0.9375 0.054 Uiso 1 1 calc R . .
H5B H 0.3451 0.5380 0.8535 0.054 Uiso 1 1 calc R . .
H5C H 0.3470 0.3711 0.8676 0.054 Uiso 1 1 calc R . .
C6 C 0.1677(3) 0.3990(2) 0.5974(2) 0.0378(4) Uani 1 1 d . . .
H6A H 0.0673 0.3788 0.5128 0.057 Uiso 1 1 calc R . .
H6B H 0.2309 0.3194 0.6060 0.057 Uiso 1 1 calc R . .
H6C H 0.2292 0.4863 0.5919 0.057 Uiso 1 1 calc R . .
C7 C -0.12963(18) 0.41041(16) 0.83532(16) 0.0193(3) Uani 1 1 d . . .
H7A H -0.0643 0.5032 0.8478 0.023 Uiso 1 1 calc R . .
H7B H -0.1579 0.4070 0.9158 0.023 Uiso 1 1 calc R . .
C8 C -0.2842(2) 0.40313(18) 0.70267(17) 0.0242(3) Uani 1 1 d . . .
H8A H -0.2554 0.4066 0.6215 0.029 Uiso 1 1 calc R . .
C9 C -0.3947(2) 0.2660(2) 0.6805(2) 0.0378(5) Uani 1 1 d . . .
H9A H -0.3391 0.1842 0.6743 0.057 Uiso 1 1 calc R . .
H9B H -0.4916 0.2641 0.5939 0.057 Uiso 1 1 calc R . .
H9C H -0.4247 0.2615 0.7589 0.057 Uiso 1 1 calc R . .
C10 C -0.3663(2) 0.5342(2) 0.7128(2) 0.0317(4) Uani 1 1 d . . .
H10A H -0.4658 0.5316 0.6284 0.048 Uiso 1 1 calc R . .
H10B H -0.2944 0.6206 0.7222 0.048 Uiso 1 1 calc R . .
H10C H -0.3913 0.5342 0.7942 0.048 Uiso 1 1 calc R . .
C11 C 0.2512(2) -0.0802(2) 0.70003(19) 0.0307(4) Uani 1 1 d . . .
H11A H 0.1623 -0.0522 0.6251 0.037 Uiso 1 1 calc R . .
C12 C 0.3956(3) -0.0816(2) 0.6880(2) 0.0378(4) Uani 1 1 d . . .
H12A H 0.4055 -0.0546 0.6069 0.045 Uiso 1 1 calc R . .
C13 C 0.5247(2) -0.1230(2) 0.7968(2) 0.0338(4) Uani 1 1 d . . .
H13A H 0.6252 -0.1248 0.7918 0.041 Uiso 1 1 calc R . .
C14 C 0.5053(2) -0.1614(2) 0.9123(2) 0.0333(4) Uani 1 1 d . . .
H14A H 0.5922 -0.1904 0.9883 0.040 Uiso 1 1 calc R . .
C15 C 0.3568(2) -0.15724(19) 0.91609(19) 0.0276(3) Uani 1 1 d . . .
H15A H 0.3438 -0.1845 0.9959 0.033 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.01658(11) 0.02113(11) 0.01756(11) 0.00320(7) 0.00790(8) 0.00298(7)
N1 0.0205(6) 0.0226(6) 0.0237(7) 0.0038(5) 0.0117(5) 0.0041(5)
N2 0.0184(6) 0.0211(6) 0.0191(6) 0.0033(5) 0.0103(5) 0.0049(5)
O1 0.0243(6) 0.0234(5) 0.0241(6) 0.0069(4) 0.0142(5) 0.0057(4)
O2 0.0147(5) 0.0204(5) 0.0232(5) 0.0022(4) 0.0058(4) 0.0036(4)
C1 0.0222(8) 0.0300(8) 0.0212(8) 0.0026(6) 0.0067(6) 0.0025(6)
C2 0.0125(6) 0.0190(7) 0.0187(7) 0.0011(5) 0.0049(5) -0.0012(5)
C3 0.0212(7) 0.0275(8) 0.0192(7) 0.0027(6) 0.0107(6) 0.0048(6)
C4 0.0290(9) 0.0274(8) 0.0313(9) 0.0109(7) 0.0205(7) 0.0100(6)
C5 0.0310(10) 0.0398(10) 0.0386(10) -0.0045(8) 0.0197(8) -0.0073(8)
C6 0.0393(11) 0.0548(12) 0.0341(10) 0.0198(9) 0.0258(9) 0.0172(9)
C7 0.0188(7) 0.0202(7) 0.0203(7) 0.0028(5) 0.0093(6) 0.0043(5)
C8 0.0219(8) 0.0314(8) 0.0203(7) 0.0049(6) 0.0085(6) 0.0084(6)
C9 0.0216(9) 0.0314(9) 0.0484(12) -0.0051(8) 0.0040(8) 0.0032(7)
C10 0.0284(9) 0.0326(9) 0.0362(10) 0.0124(7) 0.0124(8) 0.0137(7)
C11 0.0267(9) 0.0441(10) 0.0259(8) 0.0084(7) 0.0143(7) 0.0074(7)
C12 0.0347(10) 0.0539(12) 0.0357(10) 0.0082(9) 0.0249(9) 0.0073(9)
C13 0.0274(9) 0.0319(9) 0.0516(12) 0.0042(8) 0.0258(9) 0.0062(7)
C14 0.0229(9) 0.0337(9) 0.0455(11) 0.0132(8) 0.0142(8) 0.0090(7)
C15 0.0241(8) 0.0314(8) 0.0310(9) 0.0109(7) 0.0135(7) 0.0067(7)
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
Zn1 O1 1.9735(11) . ?
Zn1 C1 1.9814(17) . ?
Zn1 O2 2.0401(11) . ?
Zn1 N1 2.1229(13) . ?
N1 C11 1.336(2) . ?
N1 C15 1.337(2) . ?
N2 C2 1.365(2) . ?
N2 C3 1.4624(19) . ?
N2 C7 1.4658(19) . ?
O1 C2 1.2761(19) 2_557 ?
O2 C2 1.2762(18) . ?
C2 O1 1.2761(19) 2_557 ?
C3 C4 1.526(2) . ?
C4 C5 1.522(3) . ?
C4 C6 1.526(2) . ?
C7 C8 1.528(2) . ?
C8 C9 1.521(3) . ?
C8 C10 1.530(2) . ?
C11 C12 1.388(3) . ?
C12 C13 1.383(3) . ?
C13 C14 1.374(3) . ?
C14 C15 1.388(3) . ?
_cod_database_code 4300960