#------------------------------------------------------------------------------
#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/09/2000934.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000934
loop_
_publ_author_name
'Bocelli, G.'
'Cantoni, A.'
_publ_section_title
;
 N-(4-Chlorobenzylidene)-2-(4-imidazolyl)ethylamine
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              961
_journal_page_last               963
_journal_paper_doi               10.1107/S0108270191012623
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C12 H12 Cl N3'
_chemical_formula_weight         233.7
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                110.98(3)
_cell_angle_beta                 105.54(2)
_cell_angle_gamma                94.45(3)
_cell_formula_units_Z            4
_cell_length_a                   13.768(2)
_cell_length_b                   9.947(2)
_cell_length_c                   9.825(3)
_cell_volume                     1187.7(6)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    2.68
_exptl_crystal_density_diffrn    1.30
_exptl_crystal_F_000             488
_cod_data_source_file            pa0238.cif
_cod_data_source_block           pa0238a
_cod_original_cell_volume        1187.7
_cod_original_formula_sum        'C12 H12 Cl1 N3'
_cod_database_code               2000934
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cl .1479(2) .9293(2) .0887(2) .0932(12)
C1 .0899(7) .8887(7) .2086(9) .064(4)
C2 -.0152(9) .8634(10) .1685(11) .079(5)
C3 -.0631(7) .8270(8) .2602(10) .069(5)
C4 -.0075(6) .8122(6) .3912(8) .054(4)
C5 .0993(7) .8415(8) .4281(10) .066(5)
C6 .1467(7) .8783(8) .3387(10) .068(5)
C7 -.0584(7) .7714(7) .4879(10) .063(4)
N8 -.0123(5) .7521(6) .6065(7) .065(3)
C9 -.0764(7) .7109(9) .6862(10) .067(5)
C10 -.0584(7) .5652(11) .6972(13) .073(5)
C11 -.1359(5) .5043(7) .7530(9) .053(4)
N12 -.2329(5) .4338(7) .6535(7) .063(4)
C13 -.2795(8) .3962(9) .7372(11) .069(5)
N14 -.2223(5) .4369(6) .8803(8) .063(4)
C15 -.1284(7) .5081(8) .8929(10) .060(4)
Cl' -.6821(2) 1.2197(2) 2.0553(2) .0986(13)
C1' -.6135(7) 1.1302(8) 1.9365(9) .067(4)
C2' -.6647(7) 1.0109(9) 1.8021(10) .075(5)
C3' -.6103(7) .9440(10) 1.7098(11) .073(5)
C4' -.5066(6) .9910(8) 1.7454(9) .066(4)
C5' -.4591(7) 1.1123(9) 1.8790(10) .077(5)
C6' -.5108(7) 1.1836(10) 1.9762(11) .076(5)
C7' -.4450(7) .9200(10) 1.6483(12) .080(5)
N8' -.4833(5) .8101(8) 1.5218(9) .086(4)
C9' -.4119(9) .7517(11) 1.4364(14) .093(7)
C10' -.4127(9) .5971(11) 1.4147(14) .087(6)
C11' -.3479(6) .5272(8) 1.3196(8) .063(4)
N12' -.2842(5) .4410(6) 1.3596(7) .062(3)
C13' -.2376(6) .3926(8) 1.2526(8) .060(4)
N14' -.2670(5) .4419(7) 1.1455(7) .067(3)
C15' -.3366(6) .5275(9) 1.1890(9) .071(5)
H2A -.051(5) .865(7) .089(7) .05(2)
H3A -.134(5) .801(6) .238(6) .06(2)
H5A .129(4) .834(6) .511(6) .037(18)
H6A .216(6) .891(9) .355(9) .11(3)
H7A -.135(5) .745(6) .439(6) .055(19)
H91A -.157(5) .696(6) .643(7) .07(2)
H92A -.051(6) .803(9) .805(10) .13(3)
H101A .001(5) .595(7) .781(7) .06(2)
H102A -.061(6) .495(9) .592(10) .11(3)
H13A -.344(4) .348(5) .703(5) .25(16)
H14A -.236(6) .429(8) .962(9) .5(3)
H15A -.081(6) .542(8) .974(9) 1.0(3)
H2B -.739(5) .987(7) 1.785(7) .08(2)
H3B -.636(4) .863(6) 1.633(6) .038(19)
H5B -.383(5) 1.150(6) 1.916(6) .055(18)
H6B -.466(8) 1.277(9) 2.090(11) .11(5)
H7B -.363(6) .970(8) 1.695(9) .11(3)
H91B -.442(6) .741(9) 1.310(10) .14(3)
H92B -.343(7) .795(10) 1.502(10) .12(4)
H101B -.482(6) .530(8) 1.369(8) .10(3)
H102B -.381(7) .644(11) 1.535(11) .15(4)
H12B -.269(6) .429(8) 1.447(9) .04(3)
H13B -.183(6) .336(8) 1.279(8) .10(3)
H15B -.358(5) .575(7) 1.128(7) .07(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cl C1 1.727(11)
C1 C2 1.371(15)
C1 C6 1.352(13)
C2 C3 1.376(17)
C3 C4 1.375(12)
C4 C5 1.397(12)
C4 C7 1.465(14)
C5 C6 1.353(16)
C7 N8 1.257(12)
Cl' C1' 1.738(10)
C1' C2' 1.378(9)
C1' C6' 1.369(13)
C2' C3' 1.354(15)
C3' C4' 1.375(12)
C4' C5' 1.374(9)
C4' C7' 1.474(14)
C5' C6' 1.371(15)
C7' N8' 1.267(10)
N8 C9 1.451(14)
C9 C10 1.526(16)
C10 C11 1.502(16)
C11 N12 1.377(8)
C11 C15 1.337(14)
N12 C13 1.301(15)
C13 N14 1.308(12)
N14 C15 1.378(12)
N8' C9' 1.480(16)
C9' C10' 1.474(16)
C10' C11' 1.493(16)
C11' N12' 1.354(11)
C11' C15' 1.334(13)
N12' C13' 1.340(11)
C13' N14' 1.298(12)
N14' C15' 1.383(11)
