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#$Date: 2022-09-28 16:56:03 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278244 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/07/2000781.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_2000781
loop_
_publ_author_name
'Jones, P. G.'
_publ_section_title
;
 Redetermination of the structure of (acetonitrile)chlorocopper(I)
 [(H₃CCN)CuCl] at 178 K
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1307
_journal_page_last               1308
_journal_paper_doi               10.1107/S0108270191013926
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C2 H3 Cl Cu N'
_chemical_formula_weight         140.0
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.545(3)
_cell_length_b                   3.8691(10)
_cell_length_c                   12.692(4)
_cell_volume                     419.6(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    5.6
_exptl_crystal_density_diffrn    2.217
_exptl_crystal_F_000             272
_cod_data_source_file            ha0086.cif
_cod_data_source_block           ha0086a
_cod_original_cell_volume        419.6(3)
_cod_original_formula_sum        'C2 H3 Cl1 Cu1 N1'
_cod_database_code               2000781
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 x+1/2,-y+1/2,-z+1/2
4 -x,y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 -x+1/2,y+1/2,z+1/2
8 x,-y+1/2,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu .89052(4) .2500 .44202(3) .0317(2)
Cl .97440(8) .2500 .62297(5) .0225(2)
N .6696(3) .2500 .4085(2) .0294(7)
C(1) .3795(3) .2500 .3504(2) .0270(8)
C(2) .5421(4) .2500 .3825(2) .0235(8)
H(1) .3618 .0991 .3026 ?
H(2) .2981 .2500 .4008 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cu Cl 2.4060(10)
C(1) C(2) 1.448(4)
Cu N 1.935(3)
N C(2) 1.138(4)
