#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/29/4062917.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_4062917
loop_
_publ_author_name
'T. V. V. Ramakrishna'
'Paul R. Sharp'
_publ_section_title
;
Carbon-Carbon Bond Formation and Fission in the Dimerization
of a Nickelacycle
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0497590
_journal_year                    2004
_chemical_formula_sum            'C32 H20'
_chemical_formula_weight         404.48
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.589(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.0121(15)
_cell_length_b                   9.7971(10)
_cell_length_c                   13.7897(13)
_cell_measurement_temperature    173(2)
_cell_volume                     2018.5(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.331
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062917
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C19 C 0.61809(8) 0.07799(13) 0.14121(9) 0.0286(3) Uani 1 1 d . . .
C20 C 0.57923(8) 0.17887(13) 0.07431(9) 0.0286(3) Uani 1 1 d . . .
C1 C 0.76845(8) 0.17404(14) 0.12098(10) 0.0306(3) Uani 1 1 d . . .
C18 C 0.71280(8) 0.07233(13) 0.16214(10) 0.0298(3) Uani 1 1 d . . .
C14 C 0.56311(9) -0.01693(14) 0.18545(10) 0.0315(3) Uani 1 1 d . . .
C3 C 0.63515(8) 0.27590(13) 0.03361(10) 0.0304(3) Uani 1 1 d . . .
C7 C 0.48515(8) 0.18088(14) 0.04745(10) 0.0306(3) Uani 1 1 d . . .
C2 C 0.73077(8) 0.27604(14) 0.06324(10) 0.0313(3) Uani 1 1 d . . .
C8 C 0.42766(8) 0.08519(14) 0.09395(10) 0.0316(3) Uani 1 1 d . . .
C26 C 0.86782(8) 0.16527(14) 0.14630(10) 0.0317(3) Uani 1 1 d . . .
C13 C 0.46548(9) -0.01055(14) 0.16258(10) 0.0328(3) Uani 1 1 d . . .
C4 C 0.59757(9) 0.36681(14) -0.03730(10) 0.0362(3) Uani 1 1 d . . .
H4 H 0.6348 0.4306 -0.0660 0.043 Uiso 1 1 calc R . .
C6 C 0.45150(9) 0.27447(15) -0.02283(11) 0.0365(3) Uani 1 1 d . . .
H6 H 0.3890 0.2766 -0.0418 0.044 Uiso 1 1 calc R . .
C9 C 0.33388(9) 0.08604(15) 0.07221(11) 0.0386(4) Uani 1 1 d . . .
H9 H 0.3075 0.1500 0.0263 0.046 Uiso 1 1 calc R . .
C17 C 0.74959(9) -0.02869(14) 0.22596(11) 0.0373(3) Uani 1 1 d . . .
H17 H 0.8127 -0.0338 0.2403 0.045 Uiso 1 1 calc R . .
C15 C 0.60353(10) -0.11503(15) 0.24816(11) 0.0391(4) Uani 1 1 d . . .
H15 H 0.5672 -0.1793 0.2778 0.047 Uiso 1 1 calc R . .
C5 C 0.50682(9) 0.36441(15) -0.06578(11) 0.0384(4) Uani 1 1 d . . .
H5 H 0.4822 0.4249 -0.1152 0.046 Uiso 1 1 calc R . .
C21 C 0.91601(9) 0.06123(15) 0.10683(11) 0.0374(3) Uani 1 1 d . . .
H21 H 0.8858 -0.0014 0.0624 0.045 Uiso 1 1 calc R . .
C25 C 0.91412(9) 0.25625(15) 0.20997(11) 0.0384(4) Uani 1 1 d . . .
H25 H 0.8829 0.3295 0.2366 0.046 Uiso 1 1 calc R . .
C16 C 0.69567(10) -0.12074(15) 0.26820(11) 0.0416(4) Uani 1 1 d . . .
H16 H 0.7218 -0.1885 0.3113 0.050 Uiso 1 1 calc R . .
C12 C 0.40835(10) -0.09999(16) 0.20665(11) 0.0414(4) Uani 1 1 d . . .
H12 H 0.4333 -0.1639 0.2535 0.050 Uiso 1 1 calc R . .
C11 C 0.31706(10) -0.09723(17) 0.18346(12) 0.0459(4) Uani 1 1 d . . .
H11 H 0.2797 -0.1593 0.2136 0.055 Uiso 1 1 calc R . .
C24 C 1.00533(9) 0.24149(16) 0.23520(12) 0.0454(4) Uani 1 1 d . . .
H24 H 1.0358 0.3037 0.2796 0.054 Uiso 1 1 calc R . .
C22 C 1.00755(10) 0.04738(16) 0.13126(11) 0.0410(4) Uani 1 1 d . . .
H22 H 1.0395 -0.0238 0.1032 0.049 Uiso 1 1 calc R . .
C23 C 1.05205(9) 0.13694(16) 0.19615(11) 0.0421(4) Uani 1 1 d . . .
H23 H 1.1144 0.1268 0.2139 0.051 Uiso 1 1 calc R . .
C32 C 0.78527(9) 0.39318(15) 0.03216(10) 0.0356(3) Uani 1 1 d . . .
C10 C 0.27995(10) -0.00343(16) 0.11588(12) 0.0443(4) Uani 1 1 d . . .
H10 H 0.2170 -0.0011 0.0998 0.053 Uiso 1 1 calc R . .
C31 C 0.77473(10) 0.52021(15) 0.07516(12) 0.0423(4) Uani 1 1 d . . .
H31 H 0.7323 0.5310 0.1214 0.051 Uiso 1 1 calc R . .
C27 C 0.84620(9) 0.38032(17) -0.03686(11) 0.0434(4) Uani 1 1 d . . .
H27 H 0.8533 0.2948 -0.0676 0.052 Uiso 1 1 calc R . .
C30 C 0.82572(11) 0.63092(17) 0.05088(13) 0.0533(5) Uani 1 1 d . . .
H30 H 0.8186 0.7169 0.0810 0.064 Uiso 1 1 calc R . .
C28 C 0.89663(10) 0.4910(2) -0.06123(13) 0.0545(5) Uani 1 1 d . . .
H28 H 0.9382 0.4811 -0.1084 0.065 Uiso 1 1 calc R . .
C29 C 0.88670(11) 0.6161(2) -0.01705(14) 0.0586(5) Uani 1 1 d . . .
H29 H 0.9218 0.6918 -0.0335 0.070 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
C19 C14 1.4200(19) . ?
C19 C18 1.4240(17) . ?
C19 C20 1.4365(18) . ?
C20 C3 1.4196(18) . ?
C20 C7 1.4248(17) . ?
C1 C2 1.3656(18) . ?
C1 C18 1.4510(18) . ?
C1 C26 1.5011(17) . ?
C18 C17 1.4015(19) . ?
C14 C15 1.3920(19) . ?
C14 C13 1.4702(18) . ?
C3 C4 1.4000(19) . ?
C3 C2 1.4536(17) . ?
C7 C6 1.3928(19) . ?
C7 C8 1.4639(19) . ?
C2 C32 1.4962(19) . ?
C8 C9 1.4106(18) . ?
C8 C13 1.4117(19) . ?
C26 C25 1.3891(19) . ?
C26 C21 1.3911(19) . ?
C13 C12 1.405(2) . ?
C4 C5 1.3809(19) . ?
C6 C5 1.383(2) . ?
C9 C10 1.372(2) . ?
C17 C16 1.378(2) . ?
C15 C16 1.385(2) . ?
C21 C22 1.3893(19) . ?
C25 C24 1.3870(19) . ?
C12 C11 1.377(2) . ?
C11 C10 1.386(2) . ?
C24 C23 1.380(2) . ?
C22 C23 1.379(2) . ?
C32 C27 1.388(2) . ?
C32 C31 1.394(2) . ?
C31 C30 1.387(2) . ?
C27 C28 1.383(2) . ?
C30 C29 1.380(3) . ?
C28 C29 1.383(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21153660
