#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/39/2003924.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_2003924
loop_
_publ_author_name
'Herbstein, F. H.'
'Kapon, M.'
_publ_section_title
;
 Re-Examination Shows that Copper(II) Tetrachloroaluminium,
 Cu(AlCl₄)₂, is Monoclinic and not Triclinic as Originally Stated
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1739
_journal_page_last               1741
_journal_paper_doi               10.1107/S0108270195005865
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
;
Preparation by Kitajima et al. (1982)
;
_chemical_formula_moiety         'Al2 Cl8 Cu'
_chemical_formula_sum            'Al2 Cl8 Cu'
_chemical_formula_weight         401.10
_chemical_name_systematic
;
copper(II) tetrachloroaluminium
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.03(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.582(6)
_cell_length_b                   7.362(5)
_cell_length_c                   12.265(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      'high angle'
_cell_volume                     592.9(7)
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'XSEN (Takenaka, 1980)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku computer-controlled'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1166
_diffrn_reflns_av_sigmaI/netI    0.0894
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2274
_diffrn_reflns_theta_max         30.98
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        'Not significant'
_diffrn_standards_interval_count 100
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    3.732
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.247
_exptl_crystal_density_meas      2.25
_exptl_crystal_density_method    'flotation in CCl~4~/CH~2~Br~2~'
_exptl_crystal_description       'fine prisms'
_exptl_crystal_F_000             382
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.43
_refine_diff_density_min         -1.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.476
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         1218
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.476
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_obs          0.0848
_refine_ls_shift/esd_max         -0.144
_refine_ls_shift/esd_mean        0.034
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.3248P)^2^ + 19.31P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.2396
_reflns_number_observed          1141
_reflns_number_total             1218
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            md1003.cif
_cod_data_source_block           AlClCu
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003924
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu 0.0519(9) 0.0440(8) 0.0304(8) -0.0084(5) -0.0055(6) 0.0165(5)
Al1 0.0537(13) 0.0358(11) 0.0187(10) 0.0031(9) 0.0040(8) 0.0030(7)
Cl1 0.0511(11) 0.0428(10) 0.0343(10) -0.0089(7) -0.0011(7) 0.0127(7)
Cl2 0.0510(11) 0.0511(12) 0.0327(10) -0.0120(8) -0.0049(8) 0.0136(7)
Cl3 0.0823(14) 0.0542(12) 0.0194(9) -0.0107(10) 0.0093(8) 0.0017(7)
Cl4 0.0745(15) 0.0578(14) 0.0549(14) 0.0234(11) -0.0012(11) -0.0120(10)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
Cu 1 0 0 0 0.0425(5) Uani d S Cu
Al1 1 0.1918(3) -0.2649(3) 0.1812(2) 0.0360(6) Uani d . Al
Cl1 1 -0.1115(3) -0.2444(3) 0.0944(2) 0.0429(6) Uani d . Cl
Cl2 1 0.2992(3) -0.0131(3) 0.1086(2) 0.0453(6) Uani d . Cl
Cl3 1 0.1665(4) -0.2331(3) 0.3503(1) 0.0517(6) Uani d . Cl
Cl4 1 0.3576(4) -0.4876(3) 0.1365(2) 0.0626(7) Uani d . Cl
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
Cu Cu 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.3201 1.2651
Al Al 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0645 0.0514
Cl Cl 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.1484 0.1585
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 Cu Cl1 . 3 180.0 yes
Cl1 Cu Cl2 . . 88.06(7) yes
Cl1 Cu Cl2 3 . 91.94(7) yes
Cl1 Cu Cl2 . 3 91.94(7) yes
Cl1 Cu Cl2 3 3 88.06(7) yes
Cl2 Cu Cl2 . 3 180.0 yes
Cl4 Al1 Cl3 . . 115.46(15) yes
Cl4 Al1 Cl2 . . 111.82(15) yes
Cl3 Al1 Cl2 . . 110.85(13) yes
Cl4 Al1 Cl1 . . 113.83(14) yes
Cl3 Al1 Cl1 . . 109.70(14) yes
Cl2 Al1 Cl1 . . 93.01(11) yes
Al1 Cl1 Cu . . 89.23(9) yes
Al1 Cl2 Cu . . 89.06(9) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu Cl1 . 2.288(2) yes
Cu Cl1 3 2.288(2) yes
Cu Cl2 . 2.300(3) yes
Cu Cl2 3 2.300(3) yes
Al1 Cl4 . 2.065(3) yes
Al1 Cl3 . 2.105(3) yes
Al1 Cl2 . 2.195(3) yes
Al1 Cl1 . 2.201(3) yes
