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#                                                                            #
# Cl-Cu            # CuCl2 hp                                      # 1936213 #
#                                                                            #
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data_1936213
_audit_creation_date                     2024-10-08
_audit_creation_method

# Entry summary

_chemical_formula_structural             'Cu Cl~2~'
_chemical_formula_sum                    'Cl2 Cu'
_chemical_name_mineral                   tolbachite
_chemical_compound_source                ?
_chemical_name_structure_type            CuBr₂,mS6,12
_chemical_formula_weight                 134.5

# Bibliographic data

_publ_section_title
;
Magnetic ordering in the frustrated Heisenberg chain system cupric chloride CuCl₂
;
_journal_coden_ASTM                      PRBMDO
_journal_name_full
'Phys. Rev. B: Condens. Matter Mater. Phys.'                                  
_journal_year                            2009
_journal_volume                          80
_journal_page_first                      1
_journal_page_last                       15
_journal_language                        English
loop_
 _publ_author_name
 _publ_author_address
'Banks M.G.'
;
Max Planck Society (MPG)
Max Planck Institut (MPI) fur Festkorperforschung
Stuttgart
Germany
;
'Kremer R.K.'
;
Max Planck Society (MPG)
Max Planck Institut (MPI) fur Festkorperforschung
Stuttgart
Germany
;
'Hoch C.'
;
Max Planck Society (MPG)
Max Planck Institut (MPI) fur Festkorperforschung
Stuttgart
Germany
;
'Simon A.'
;
Max Planck Society (MPG)
Max Planck Institut (MPI) fur Festkorperforschung
Stuttgart
Germany
;
'Ouladdiaf B.'
;
Institut Laue-Langevin (ILL)
Grenoble
France
;
'Broto J.M.'
;
National Center for Scientific Research (CNRS)
Laboratoire National des Champs Magnetiques Intenses (LNCMI)
Toulouse
France
;
'Rakoto H.'
;
National Center for Scientific Research (CNRS)
Laboratoire National des Champs Magnetiques Intenses (LNCMI)
Toulouse
France
;
'Lee C.'
;
North Carolina State University (NCSU)
Department of Chemistry
Raleigh
U.S.A. North Carolina
;
'Whangbo M.H.'
;
North Carolina State University (NCSU)
Department of Chemistry
Raleigh
U.S.A. North Carolina
;

# Standardized crystallographic data

_cell_length_a                           6.801
_cell_length_b                           3.2944
_cell_length_c                           6.5339
_cell_angle_alpha                        90
_cell_angle_beta                         118.951
_cell_angle_gamma                        90
_cell_volume                             128.1
_cell_formula_units_Z                    2
_space_group_IT_number                   12
_space_group_name_H-M_alt                'C 1 2/m 1'
loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1 'x, y, z'
 2 '-x, -y, -z'
 3 '-x, y, -z'
 4 'x, -y, z'
 5 '1/2+x, 1/2+y, z'
 6 '1/2-x, 1/2-y, -z'
 7 '1/2-x, 1/2+y, -z'
 8 '1/2+x, 1/2-y, z'
loop_
 _atom_type_symbol
 Cl
 Cu
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_symmetry_multiplicity
 _atom_site_Wyckoff_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
 Cl Cl 4 i 0.73 0 0.2365 1
 Cu Cu 2 a 0 0 0 1


_exptl_crystal_colour                    ?
_exptl_crystal_density_meas              ?
_exptl_crystal_density_diffrn            3.49
_cell_measurement_temperature            42.9
_cell_measurement_radiation              neutrons
_cell_measurement_wavelength             1.888
_pd_proc_wavelength                      1.888
_cell_measurement_reflns_used            ?
_diffrn_ambient_temperature              42.9
_diffrn_measurement_device               'automatic diffractometer'
_diffrn_measurement_device_type
'France, Grenoble, Institut Laue-Langevin ILL, D20'                           
_diffrn_radiation_type                   neutrons
_diffrn_radiation_wavelength             1.888
_diffrn_reflns_number                    ?
_exptl_absorpt_coefficient_mu            ?
_exptl_absorpt_correction_type           ?
_computing_structure_solution            'starting values from the literature'
_refine_ls_number_parameters             ?
_refine_ls_number_reflns                 ?
_refine_ls_R_factor_gt                   ?
_refine_ls_wR_factor_gt                  ?
_pd_proc_ls_proof_R_factor               ?
_pd_proc_ls_proof_wR_factor              ?
_refine_ls_R_I_factor                    ?

# End of data set 1936213

