#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/03/7100355.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_7100355
loop_
_publ_author_name
'Rajshekhar Ghosh'
'A.G. Samuelson'
_publ_section_title
;
Insertion Mediated Catalytic Metathesis of Heterocumulenes.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b417713d
_journal_year                    2005
_chemical_formula_moiety         'C16 H18 N2 O'
_chemical_formula_sum            'C16 H18 N2 O'
_chemical_formula_weight         254.32
_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                110.127(3)
_cell_angle_beta                 99.664(3)
_cell_angle_gamma                101.080(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9335(18)
_cell_length_b                   9.5181(19)
_cell_length_c                   9.5609(19)
_cell_measurement_temperature    293(2)
_cell_volume                     724.5(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.166
_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               7100355
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
O1 O 0.14730(12) 0.28266(11) 0.16058(11) 0.0614(3) Uani 1 1 d . . .
N1 N 0.30574(15) 0.18441(14) 0.01925(15) 0.0614(4) Uani 1 1 d . . .
N2 N 0.16763(15) 0.34933(14) -0.04539(14) 0.0622(3) Uani 1 1 d . . .
C1 C 0.20440(15) 0.27640(15) 0.03784(15) 0.0515(3) Uani 1 1 d . . .
C2 C 0.34288(16) 0.09777(14) 0.10897(14) 0.0505(3) Uani 1 1 d . . .
C3 C 0.49738(18) 0.12207(18) 0.18189(18) 0.0621(4) Uani 1 1 d . . .
C4 C 0.5361(2) 0.0331(2) 0.26276(19) 0.0729(5) Uani 1 1 d . . .
C5 C 0.4219(2) -0.0810(2) 0.2693(2) 0.0776(5) Uani 1 1 d . . .
C6 C 0.2670(2) -0.1053(2) 0.1966(2) 0.0790(5) Uani 1 1 d . . .
C7 C 0.2275(2) -0.01655(18) 0.11648(18) 0.0646(4) Uani 1 1 d . . .
C8 C 0.22697(16) 0.33098(17) -0.17702(15) 0.0553(4) Uani 1 1 d . . .
C9 C 0.3415(2) 0.44976(19) -0.17871(19) 0.0667(4) Uani 1 1 d . . .
C10 C 0.3950(2) 0.4356(2) -0.3089(2) 0.0803(5) Uani 1 1 d . . .
C11 C 0.3330(2) 0.3035(3) -0.4403(2) 0.0834(6) Uani 1 1 d . . .
C12 C 0.2193(2) 0.1852(3) -0.4398(2) 0.0867(6) Uani 1 1 d . . .
C13 C 0.1658(2) 0.1972(2) -0.30964(19) 0.0740(5) Uani 1 1 d . . .
C14 C 0.05091(19) 0.38980(19) 0.20711(19) 0.0666(4) Uani 1 1 d . . .
C15 C 0.1578(3) 0.5475(2) 0.3073(3) 0.0896(6) Uani 1 1 d . . .
C16 C -0.0526(2) 0.3225(3) 0.2896(2) 0.0822(5) Uani 1 1 d . . .
H1 H 0.3555(18) 0.1892(17) -0.0484(18) 0.063(4) Uiso 1 1 d . . .
H3 H 0.577(2) 0.198(2) 0.1733(19) 0.080(5) Uiso 1 1 d . . .
H4 H 0.646(2) 0.057(2) 0.315(2) 0.085(5) Uiso 1 1 d . . .
H5 H 0.446(2) -0.141(2) 0.326(2) 0.091(5) Uiso 1 1 d . . .
H6 H 0.185(2) -0.185(2) 0.202(2) 0.089(5) Uiso 1 1 d . . .
H7 H 0.119(2) -0.0353(19) 0.0652(18) 0.075(5) Uiso 1 1 d . . .
H9 H 0.384(2) 0.546(2) -0.085(2) 0.087(5) Uiso 1 1 d . . .
H10 H 0.473(2) 0.519(2) -0.312(2) 0.100(6) Uiso 1 1 d . . .
H11 H 0.370(2) 0.297(2) -0.529(2) 0.099(6) Uiso 1 1 d . . .
H12 H 0.176(3) 0.090(3) -0.524(3) 0.117(7) Uiso 1 1 d . . .
H13 H 0.089(2) 0.114(2) -0.311(2) 0.091(6) Uiso 1 1 d . . .
H14 H -0.0082(18) 0.3942(17) 0.1151(18) 0.066(4) Uiso 1 1 d . . .
H16A H -0.122(3) 0.213(3) 0.222(3) 0.112(7) Uiso 1 1 d . . .
H16B H 0.013(2) 0.316(2) 0.381(2) 0.098(6) Uiso 1 1 d . . .
H16C H -0.122(3) 0.391(3) 0.322(2) 0.109(6) Uiso 1 1 d . . .
H15A H 0.226(3) 0.585(2) 0.248(2) 0.104(6) Uiso 1 1 d . . .
H15B H 0.223(3) 0.542(3) 0.400(3) 0.116(8) Uiso 1 1 d . . .
H15C H 0.093(3) 0.623(3) 0.336(2) 0.106(6) Uiso 1 1 d . . .
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
O1 C1 1.3436(15) . ?
O1 C14 1.4606(16) . ?
N1 C1 1.3673(17) . ?
N1 C2 1.4220(17) . ?
N2 C1 1.2661(17) . ?
N2 C8 1.4155(17) . ?
C2 C3 1.374(2) . ?
C2 C7 1.378(2) . ?
C3 C4 1.381(2) . ?
C4 C5 1.366(3) . ?
C5 C6 1.376(3) . ?
C6 C7 1.376(2) . ?
C8 C9 1.378(2) . ?
C8 C13 1.384(2) . ?
C9 C10 1.379(2) . ?
C10 C11 1.371(3) . ?
C11 C12 1.366(3) . ?
C12 C13 1.383(3) . ?
C14 C15 1.495(3) . ?
C14 C16 1.500(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21150463
