##############################################################################
#                                                                            #
# Cl-Cr            # CrCl2 rt                                      # 1941856 #
#                                                                            #
##############################################################################

data_1941856
_audit_creation_date                     2024-10-08
_audit_creation_method

# Entry summary

_chemical_formula_structural             'Cr Cl~2~'
_chemical_formula_sum                    'Cl2 Cr'
_chemical_name_mineral                   ?
_chemical_compound_source                ?
_chemical_name_structure_type            CaCl₂,oP6,58
_chemical_formula_weight                 122.9

# Bibliographic data

_publ_section_title
'On the formation mechanism of chromium nitrides: An in situ study'           
_journal_coden_ASTM                      ZAACAB
_journal_name_full                       'Z. Anorg. Allg. Chem.'
_journal_year                            2014
_journal_volume                          640
_journal_page_first                      2801
_journal_page_last                       2808
_journal_language                        English
loop_
 _publ_author_name
 _publ_author_address
'Widenmeyer M.'
;
Stuttgart University
Institut fur Anorganische Chemie
Stuttgart
Germany
;
'Meissner E.'
;
Fraunhofer Society
Department of Crystal Growth
Erlangen
Germany
;
'Senyshyn A.'
;
Munich Technical University (TUM)
Heinz Maier-Leibnitz Zentrum (MLZ)
Munich-Garching
Germany
;
'Niewa R.'
;
Stuttgart University
Institut fur Anorganische Chemie
Stuttgart
Germany
;

# Standardized crystallographic data

_cell_length_a                           5.9752
_cell_length_b                           6.6331
_cell_length_c                           3.4863
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             138.2
_cell_formula_units_Z                    2
_space_group_IT_number                   58
_space_group_name_H-M_alt                'P n n m'
loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1 'x, y, z'
 2 '1/2-x, 1/2+y, 1/2-z'
 3 '1/2-x, 1/2+y, 1/2+z'
 4 '-x, -y, -z'
 5 '-x, -y, z'
 6 '1/2+x, 1/2-y, 1/2-z'
 7 '1/2+x, 1/2-y, 1/2+z'
 8 'x, y, -z'
loop_
 _atom_type_symbol
 Cl
 Cr
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 g 0.2739 0.3605 0 1
 Cr Cr 2 a 0 0 0 1


_exptl_crystal_colour                    ?
_exptl_crystal_density_meas              ?
_exptl_crystal_density_diffrn            2.95
_cell_measurement_temperature            ?
_cell_measurement_radiation              neutrons
_cell_measurement_wavelength             1.54832
_pd_proc_wavelength                      1.54832
_cell_measurement_reflns_used            ?
_diffrn_ambient_temperature              ?
_diffrn_measurement_device               'automatic diffractometer'
_diffrn_measurement_device_type
;
Germany, Garching, Forschungs-Neutronenquelle Heinz Maier-Leibnitz, FRM II reactor, SPODI
;
_diffrn_radiation_type                   neutrons
_diffrn_radiation_wavelength             1.54832
_diffrn_reflns_number                    ?
_diffrn_reflns_theta_min                 0.5
_diffrn_reflns_theta_max                 75
_pd_proc_2theta_range_min                1
_pd_proc_2theta_range_max                150
_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               0.0442
_pd_proc_ls_proof_wR_factor              0.0577
_refine_ls_R_I_factor                    0.103

# End of data set 1941856

