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#$Date: 2018-09-01 20:09:12 +0300 (Sat, 01 Sep 2018) $
#$Revision: 210313 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/04/4060460.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_4060460
loop_
_publ_author_name
'Suzuki, Noriyuki'
'Watanabe, Takaaki'
'Iwasaki, Masakazu'
'Chihara, Teiji'
_publ_section_title
;
 Reaction of 1-Zirconacyclopent-3-yne with "Zirconocene":
 Synthesis and Structure of Bimetallic 1,2,3-Butatriene Complexes
;
_journal_coden_ASTM              ORGND7
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2065
_journal_page_last               2069
_journal_paper_doi               10.1021/om049288h
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C14 H14 Zr'
_chemical_formula_sum            'C14 H14 Zr'
_chemical_formula_weight         273.48
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.525(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1150(4)
_cell_length_b                   9.2921(3)
_cell_length_c                   9.9839(2)
_cell_measurement_temperature    113.2
_cell_volume                     1123.52(5)
_exptl_crystal_density_diffrn    1.617
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C14 H14 Zr '
_cod_database_code               4060460
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2+x,1/2-y,1/2+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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.111(2) 0.22802(2) 0.402(2) 0.01115(5) Uani 1.00 d . . .
C1 C -0.018(2) 0.2994(4) 0.569(2) 0.0184(7) Uani 1.00 d . . .
C2 C -0.054(2) 0.1741(4) 0.502(2) 0.0178(6) Uani 1.00 d . . .
C3 C -0.041(2) 0.0782(4) 0.418(2) 0.0197(7) Uani 1.00 d . . .
C4 C 0.020(2) 0.0127(4) 0.316(2) 0.0248(8) Uani 1.00 d . . .
C5 C 0.063(2) 0.3053(4) 0.163(2) 0.0247(8) Uani 1.00 d . . .
C6 C 0.175(2) 0.3447(5) 0.187(2) 0.0294(8) Uani 1.00 d . . .
C7 C 0.176(2) 0.4525(4) 0.287(2) 0.0290(8) Uani 1.00 d . . .
C8 C 0.067(2) 0.4787(4) 0.326(2) 0.0251(7) Uani 1.00 d . . .
C9 C -0.003(2) 0.3877(4) 0.249(2) 0.0195(7) Uani 1.00 d . . .
C10 C 0.291(2) 0.2756(5) 0.526(2) 0.0326(9) Uani 1.00 d . . .
C11 C 0.225(2) 0.2007(4) 0.618(2) 0.0225(8) Uani 1.00 d . . .
C12 C 0.207(2) 0.0610(4) 0.568(2) 0.0193(7) Uani 1.00 d . . .
C13 C 0.263(2) 0.0478(5) 0.447(2) 0.0291(9) Uani 1.00 d . . .
C14 C 0.315(2) 0.1808(6) 0.421(2) 0.0357(9) Uani 1.00 d . . .
H1a H 0.004(5) 0.275(5) 0.662(6) 0.03(1) Uiso 1.00 calc . . .
H1b H -0.060(4) 0.381(6) 0.563(4) 0.026(9) Uiso 1.00 calc . . .
H4a H 0.047(4) -0.087(6) 0.333(5) 0.04(1) Uiso 1.00 calc . . .
H4b H -0.015(5) 0.008(6) 0.219(6) 0.05(1) Uiso 1.00 calc . . .
H5 H 0.0348 0.2362 0.0989 0.0299 Uiso 1.00 calc . . .
H6 H 0.2359 0.3055 0.1431 0.0356 Uiso 1.00 calc . . .
H7 H 0.2391 0.4990 0.3237 0.0350 Uiso 1.00 calc . . .
H8 H 0.0428 0.5463 0.3907 0.0304 Uiso 1.00 calc . . .
H9 H -0.0830 0.3822 0.2541 0.0237 Uiso 1.00 calc . . .
H10 H 0.3116 0.3738 0.5333 0.0398 Uiso 1.00 calc . . .
H11 H 0.1953 0.2381 0.6984 0.0270 Uiso 1.00 calc . . .
H12 H 0.1639 -0.0130 0.6104 0.0229 Uiso 1.00 calc . . .
H13 H 0.2628 -0.0360 0.3902 0.0350 Uiso 1.00 calc . . .
H14 H 0.3582 0.2026 0.3458 0.0431 Uiso 1.00 calc . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
ZR1 C1 2.415(3) . . yes
ZR1 C2 2.314(3) . . yes
ZR1 C3 2.320(3) . . yes
ZR1 C4 2.428(3) . . yes
ZR1 C5 2.543(3) . . yes
ZR1 C6 2.540(3) . . yes
ZR1 C7 2.516(3) . . yes
ZR1 C8 2.502(3) . . yes
ZR1 C9 2.514(3) . . yes
ZR1 C10 2.516(3) . . yes
ZR1 C11 2.541(3) . . yes
ZR1 C12 2.533(3) . . yes
ZR1 C13 2.523(3) . . yes
ZR1 C14 2.516(3) . . yes
C1 C2 1.406(4) . . yes
C2 C3 1.237(5) . . yes
C3 C4 1.408(5) . . yes
C5 C6 1.416(5) . . yes
C5 C9 1.412(5) . . yes
C6 C7 1.417(6) . . yes
C7 C8 1.413(5) . . yes
C8 C9 1.410(4) . . yes
C10 C11 1.412(5) . . yes
C10 C14 1.405(7) . . yes
C11 C12 1.404(5) . . yes
C12 C13 1.412(4) . . yes
C13 C14 1.413(6) . . yes
