#------------------------------------------------------------------------------
#$Date: 2017-02-15 09:24:55 +0200 (Wed, 15 Feb 2017) $
#$Revision: 192113 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/22/4062251.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_4062251
loop_
_publ_author_name
'Wang, Haiping'
'Li, Hung-Wing'
'Xie, Zuowei'
_publ_section_title
;
 Multiple Insertion of Unsaturated Molecules into the Zr-N Bonds of
 [η⁵:σ-Me₂A(C₉H₆)(C₂B₁₀H₁₀)]Zr(NMe₂)₂ (A = C, Si)
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              4522
_journal_page_last               4531
_journal_paper_doi               10.1021/om0304255
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C31 H48 B10 N4 Zr'
_chemical_formula_weight         676.05
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.23(1)
_cell_angle_beta                 91.93(1)
_cell_angle_gamma                116.22(2)
_cell_formula_units_Z            2
_cell_length_a                   10.780(2)
_cell_length_b                   11.251(3)
_cell_length_c                   16.684(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1811.0(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.240
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4062251
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 -0.12600(7) -0.40204(7) -0.28502(4) 0.0689(4) Uani 1 1 d U . .
N1 N -0.1897(7) -0.2842(7) -0.3401(4) 0.0845(16) Uani 1 1 d U . .
N2 N -0.0140(6) -0.4515(6) -0.3573(4) 0.0791(15) Uani 1 1 d U . .
N3 N -0.3226(9) -0.1853(9) -0.3935(6) 0.112(2) Uani 1 1 d U . .
N4 N 0.0884(7) -0.5788(7) -0.4090(4) 0.0873(17) Uani 1 1 d U . .
C1 C -0.3753(8) -0.6407(8) -0.1736(5) 0.0784(16) Uani 1 1 d U . .
C2 C -0.3286(7) -0.5997(8) -0.2681(4) 0.0740(15) Uani 1 1 d U . .
C3 C -0.2698(8) -0.5522(9) -0.1031(5) 0.0848(18) Uani 1 1 d U . .
C4 C -0.3437(10) -0.4902(11) -0.0502(6) 0.106(3) Uani 1 1 d U . .
H4A H -0.3713 -0.4356 -0.0819 0.159 Uiso 1 1 calc R . .
H4B H -0.2816 -0.4369 -0.0063 0.159 Uiso 1 1 calc R . .
H4C H -0.4241 -0.5595 -0.0296 0.159 Uiso 1 1 calc R . .
C5 C -0.2270(10) -0.6399(11) -0.0474(5) 0.105(3) Uani 1 1 d U . .
H5A H -0.1628 -0.5843 -0.0050 0.157 Uiso 1 1 calc R . .
H5B H -0.1842 -0.6836 -0.0786 0.157 Uiso 1 1 calc R . .
H5C H -0.3079 -0.7052 -0.0247 0.157 Uiso 1 1 calc R . .
C11 C -0.1427(8) -0.4408(8) -0.1364(4) 0.0772(15) Uani 1 1 d U . .
C12 C -0.1273(9) -0.3127(9) -0.1446(5) 0.0884(18) Uani 1 1 d U . .
H12A H -0.1941 -0.2812 -0.1271 0.106 Uiso 1 1 calc R . .
C13 C 0.0020(9) -0.2305(8) -0.1752(5) 0.0902(19) Uani 1 1 d U . .
H13A H 0.0413 -0.1342 -0.1791 0.108 Uiso 1 1 calc R . .
C14 C 0.2150(9) -0.2802(11) -0.1973(6) 0.104(3) Uani 1 1 d U . .
H14A H 0.2737 -0.1958 -0.2125 0.124 Uiso 1 1 calc R . .
C15 C 0.2595(10) -0.3730(13) -0.1939(6) 0.111(3) Uani 1 1 d U . .
H15A H 0.3508 -0.3511 -0.2050 0.133 Uiso 1 1 calc R . .
C16 C 0.1729(10) -0.5030(12) -0.1743(6) 0.104(3) Uani 1 1 d U . .
H16A H 0.2072 -0.5657 -0.1744 0.124 Uiso 1 1 calc R . .
C17 C 0.0387(8) -0.5396(10) -0.1549(5) 0.087(2) Uani 1 1 d U . .
H17A H -0.0179 -0.6261 -0.1422 0.104 Uiso 1 1 calc R . .
C18 C -0.0121(8) -0.4431(8) -0.1545(4) 0.0784(16) Uani 1 1 d U . .
C19 C 0.0785(8) -0.3103(9) -0.1777(5) 0.0873(18) Uani 1 1 d U . .
C20 C -0.2025(9) -0.1869(9) -0.3713(5) 0.091(2) Uani 1 1 d U . .
C21 C -0.0782(14) -0.0668(13) -0.3875(12) 0.182(7) Uani 1 1 d U . .
H21A H -0.0935 -0.0020 -0.4130 0.218 Uiso 1 1 calc R . .
C22 C 0.0402(14) -0.0414(17) -0.3721(11) 0.178(6) Uani 1 1 d U . .
H22A H 0.0623 -0.1021 -0.3465 0.214 Uiso 1 1 calc R . .
H22B H 0.1103 0.0391 -0.3856 0.214 Uiso 1 1 calc R . .
C23 C -0.4460(12) -0.3014(17) -0.3805(15) 0.234(11) Uani 1 1 d U . .
H23A H -0.4225 -0.3657 -0.3568 0.350 Uiso 1 1 calc R . .
H23B H -0.4973 -0.3379 -0.4308 0.350 Uiso 1 1 calc R . .
H23C H -0.5016 -0.2787 -0.3449 0.350 Uiso 1 1 calc R . .
C24 C -0.3352(14) -0.0711(13) -0.4286(8) 0.135(4) Uani 1 1 d U . .
H24A H -0.2445 -0.0003 -0.4340 0.202 Uiso 1 1 calc R . .
H24B H -0.3860 -0.0408 -0.3940 0.202 Uiso 1 1 calc R . .
H24C H -0.3833 -0.0987 -0.4805 0.202 Uiso 1 1 calc R . .
C25 C 0.0780(7) -0.4647(9) -0.3974(5) 0.0803(18) Uani 1 1 d U . .
C26 C 0.1801(9) -0.3491(11) -0.4411(7) 0.108(3) Uani 1 1 d U . .
H26A H 0.2136 -0.3689 -0.4878 0.130 Uiso 1 1 calc R . .
C27 C 0.2229(14) -0.2297(13) -0.4193(8) 0.139(4) Uani 1 1 d U . .
H27A H 0.1920 -0.2058 -0.3729 0.167 Uiso 1 1 calc R . .
H27B H 0.2858 -0.1645 -0.4496 0.167 Uiso 1 1 calc R . .
C28 C -0.0043(11) -0.6926(10) -0.3685(7) 0.113(3) Uani 1 1 d U . .
H28A H -0.0683 -0.6707 -0.3403 0.170 Uiso 1 1 calc R . .
H28B H 0.0482 -0.7176 -0.3310 0.170 Uiso 1 1 calc R . .
H28C H -0.0544 -0.7651 -0.4072 0.170 Uiso 1 1 calc R . .
C29 C 0.1951(11) -0.5930(12) -0.4549(7) 0.118(3) Uani 1 1 d U . .
H29A H 0.2481 -0.5121 -0.4802 0.178 Uiso 1 1 calc R . .
H29B H 0.1518 -0.6645 -0.4951 0.178 Uiso 1 1 calc R . .
H29C H 0.2552 -0.6117 -0.4193 0.178 Uiso 1 1 calc R . .
C31 C -0.104(2) 0.060(2) -0.1031(13) 0.38(2) Uiso 1 1 d DU . .
C32 C -0.153(2) 0.055(2) -0.0288(13) 0.220(8) Uiso 1 1 d DU B .
H32A H -0.0919 0.1101 0.0125 0.264 Uiso 1 1 calc R . .
C33 C -0.289(3) -0.028(2) -0.0106(16) 0.310(14) Uiso 1 1 d DU . .
H33A H -0.3163 -0.0271 0.0416 0.372 Uiso 1 1 calc R B .
C34 C -0.384(3) -0.112(3) -0.0707(17) 0.304(14) Uiso 1 1 d DU B .
H34A H -0.4758 -0.1669 -0.0609 0.364 Uiso 1 1 calc R . .
C35 C -0.333(2) -0.107(3) -0.1453(16) 0.317(15) Uiso 1 1 d DU . .
H35A H -0.3914 -0.1647 -0.1865 0.380 Uiso 0.50 1 calc PR A 1
H35B H -0.3917 -0.1640 -0.1866 0.380 Uiso 0.50 1 calc PR A 2
C36 C -0.200(2) -0.020(4) -0.1626(14) 0.22(5) Uiso 0.50 1 d PDU B 1
H36A H -0.1744 -0.0162 -0.2155 0.263 Uiso 0.50 1 calc PR B 1
C37 C 0.0364(18) 0.144(2) -0.1187(13) 0.267(11) Uiso 1 1 d DU B .
H37A H 0.0853 0.1929 -0.0700 0.401 Uiso 1 1 calc R . .
H37B H 0.0389 0.2052 -0.1581 0.401 Uiso 1 1 calc R . .
H37C H 0.0794 0.0912 -0.1387 0.401 Uiso 1 1 calc R . .
C36' C -0.200(2) -0.021(3) -0.1624(13) 0.15(3) Uiso 0.50 1 d PDU B 2
H36B H -0.1734 -0.0185 -0.2151 0.177 Uiso 0.50 1 calc PR B 2
B3 B -0.4608(9) -0.5744(11) -0.2300(6) 0.0856(18) Uani 1 1 d U . .
H3 H -0.4523 -0.4745 -0.2167 0.103 Uiso 1 1 calc R . .
B4 B -0.5509(10) -0.7065(11) -0.1683(7) 0.093(2) Uani 1 1 d U . .
H4 H -0.6026 -0.6950 -0.1150 0.111 Uiso 1 1 calc R . .
B5 B -0.4636(10) -0.8109(11) -0.1712(7) 0.095(2) Uani 1 1 d U . .
H5 H -0.4585 -0.8675 -0.1199 0.114 Uiso 1 1 calc R . .
B6 B -0.3229(10) -0.7372(9) -0.2322(6) 0.0807(17) Uani 1 1 d U . .
H6 H -0.2247 -0.7430 -0.2208 0.097 Uiso 1 1 calc R . .
B7 B -0.4749(10) -0.6386(11) -0.3290(6) 0.093(2) Uani 1 1 d U . .
H7 H -0.4777 -0.5826 -0.3811 0.112 Uiso 1 1 calc R . .
B8 B -0.6154(10) -0.7062(11) -0.2671(7) 0.099(2) Uani 1 1 d U . .
H8 H -0.7100 -0.6939 -0.2789 0.119 Uiso 1 1 calc R . .
B9 B -0.6200(11) -0.8545(11) -0.2306(7) 0.105(2) Uani 1 1 d U . .
H9 H -0.7185 -0.9391 -0.2186 0.126 Uiso 1 1 calc R . .
B10 B -0.4765(12) -0.8744(11) -0.2682(8) 0.107(2) Uani 1 1 d U . .
H10 H -0.4804 -0.9729 -0.2803 0.128 Uiso 1 1 calc R . .
B11 B -0.3919(10) -0.7416(10) -0.3297(6) 0.090(2) Uani 1 1 d U . .
H11 H -0.3407 -0.7531 -0.3833 0.108 Uiso 1 1 calc R . .
B12 B -0.5704(11) -0.8128(12) -0.3278(8) 0.108(2) Uani 1 1 d U . .
H12 H -0.6372 -0.8728 -0.3799 0.130 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 1.965(6) . ?
Zr1 N1 1.983(7) . ?
Zr1 C2 2.365(7) . ?
Zr1 C13 2.487(8) . ?
Zr1 C12 2.516(8) . ?
Zr1 C11 2.533(7) . ?
Zr1 C19 2.590(8) . ?
Zr1 C18 2.620(8) . ?
N1 C20 1.289(11) . ?
N2 C25 1.274(9) . ?
N3 C20 1.343(11) . ?
N3 C23 1.425(15) . ?
N3 C24 1.490(13) . ?
N4 C25 1.345(10) . ?
N4 C28 1.441(12) . ?
N4 C29 1.464(11) . ?
C1 C3 1.575(11) . ?
C1 C2 1.690(10) . ?
C1 B3 1.701(13) . ?
C1 B4 1.707(12) . ?
C1 B6 1.719(12) . ?
C1 B5 1.724(13) . ?
C2 B6 1.705(12) . ?
C2 B11 1.713(12) . ?
C2 B3 1.709(12) . ?
C2 B7 1.720(12) . ?
C3 C11 1.532(11) . ?
C3 C4 1.547(11) . ?
C3 C5 1.580(12) . ?
C11 C12 1.389(11) . ?
C11 C18 1.461(10) . ?
C12 C13 1.415(12) . ?
C13 C19 1.463(12) . ?
C14 C15 1.331(14) . ?
C14 C19 1.410(12) . ?
C15 C16 1.403(15) . ?
C16 C17 1.373(12) . ?
C17 C18 1.414(11) . ?
C18 C19 1.456(12) . ?
C20 C21 1.465(15) . ?
C21 C22 1.195(16) . ?
C25 C26 1.515(13) . ?
C26 C27 1.246(15) . ?
C31 C32 1.355(17) . ?
C31 C36' 1.379(15) . ?
C31 C36 1.380(15) . ?
C31 C37 1.428(17) . ?
C32 C33 1.402(17) . ?
C33 C34 1.396(17) . ?
C34 C35 1.370(17) . ?
C35 C36' 1.380(15) . ?
C35 C36 1.380(15) . ?
B3 B8 1.742(14) . ?
B3 B7 1.751(15) . ?
B3 B4 1.767(15) . ?
B4 B8 1.768(16) . ?
B4 B9 1.767(16) . ?
B4 B5 1.800(15) . ?
B5 B10 1.720(16) . ?
B5 B6 1.756(13) . ?
B5 B9 1.784(16) . ?
B6 B11 1.756(14) . ?
B6 B10 1.757(14) . ?
B7 B11 1.750(16) . ?
B7 B8 1.756(14) . ?
B7 B12 1.767(16) . ?
B8 B12 1.776(17) . ?
B8 B9 1.780(17) . ?
B9 B12 1.742(17) . ?
B9 B10 1.788(16) . ?
B10 B11 1.760(16) . ?
B10 B12 1.761(19) . ?
B11 B12 1.729(14) . ?
