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#                                                                            #
# Cl-Zr            # ZrCl2 36R                                     # 1251549 #
#                                                                            #
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data_1251549
_audit_creation_date                     2024-10-08
_audit_creation_method

# Entry summary

_chemical_formula_structural             'Zr Cl~2~'
_chemical_formula_sum                    'Cl2 Zr'
_chemical_name_mineral                   ?
_chemical_compound_source                ?
_chemical_name_structure_type            ZrCl₂,hR54,148
_chemical_formula_weight                 162.1

# Bibliographic data

_publ_section_title
;
Synthesis by hydrogen-driven disproportionation reactions. Synthesis and structure of the hexazirconium dodecahalide clusters Zr₆Cl₁₂ and Zr₆Br₁₂ and the double salt Zr₆Cl₁₂.M₂ZrCl₆ (M= Na, K, Cs)
;
_journal_coden_ASTM                      INOCAJ
_journal_name_full                       'Inorg. Chem.'
_journal_year                            1981
_journal_volume                          20
_journal_page_first                      145
_journal_page_last                       151
_journal_language                        English
loop_
 _publ_author_name
 _publ_author_address
'Imoto H.'
;
Iowa State University of Science and Technology (ISU)
Ames National Laboratory - Department of Energy (DOE)
Ames
U.S.A. Iowa
;
'Corbett J.D.'
;
Iowa State University of Science and Technology (ISU)
Ames National Laboratory - Department of Energy (DOE)
Ames
U.S.A. Iowa
;
'Cisar A.'
;
Iowa State University of Science and Technology (ISU)
Ames National Laboratory - Department of Energy (DOE)
Ames
U.S.A. Iowa
;

# Standardized crystallographic data

_cell_length_a                           12.973
_cell_length_b                           12.973
_cell_length_c                           8.782
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        120
_cell_volume                             1279.98
_cell_formula_units_Z                    18
_space_group_IT_number                   148
_space_group_name_H-M_alt                'R -3 h'
loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1 'x, y, z'
 2 '-x+y, -x, z'
 3 '-x, -y, -z'
 4 '-y, x-y, z'
 5 'x-y, x, -z'
 6 'y, -x+y, -z'
 7 '2/3+x, 1/3+y, 1/3+z'
 8 '2/3-x+y, 1/3-x, 1/3+z'
 9 '2/3-x, 1/3-y, 1/3-z'
 10 '2/3-y, 1/3+x-y, 1/3+z'
 11 '2/3+x-y, 1/3+x, 1/3-z'
 12 '2/3+y, 1/3-x+y, 1/3-z'
 13 '1/3+x, 2/3+y, 2/3+z'
 14 '1/3-x+y, 2/3-x, 2/3+z'
 15 '1/3-x, 2/3-y, 2/3-z'
 16 '1/3-y, 2/3+x-y, 2/3+z'
 17 '1/3+x-y, 2/3+x, 2/3-z'
 18 '1/3+y, 2/3-x+y, 2/3-z'
loop_
 _atom_type_symbol
 Cl
 Zr
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
 Cl2 Cl 18 f 0.082 0.31 0.0 1
 Cl1 Cl 18 f 0.127 0.174 0.332 1
 Zr Zr 18 f 0.159 0.043 0.149 1


_exptl_crystal_colour                    'brown red'
_exptl_crystal_density_meas              ?
_exptl_crystal_density_diffrn            3.79
_cell_measurement_temperature            ?
_cell_measurement_radiation              X-rays
_cell_measurement_reflns_used            50
_diffrn_ambient_temperature              ?
_diffrn_measurement_device               film
_diffrn_measurement_device_type          ?
_diffrn_radiation_type                   X-rays
_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                    ?

# Published diffraction lines

loop_
 _refln_index_h
 _refln_index_k
 _refln_index_l
 _refln_d_spacing
 _refln_intensity_meas
 1 0 1 6.95 34
 1 1 0 6.51 23
 0 1 2 4.1 9
 2 1 1 3.826 10
 3 0 0 3.751 11
 2 0 2 3.486 2
 2 2 0 3.254 11
 1 2 2 3.055 11
 1 3 1 2.939 5
 1 1 3 2.669 7
 1 3 -2 2.543 46
 3 2 1 2.473 10
 1 4 0 2.452 8
 0 4 2 2.367 9
 3 0 3 2.307 3
 2 3 2 2.224 12
 0 5 1 2.176 16
 1 0 4 2.156 14
 2 4 1 2.064 13
 5 0 2 2 4
 5 1 1 1.966 4
 2 1 4 1.95 2
 2 4 -2 1.912 5
 1 4 3 1.88 7
 1 5 2 1.835 5
 5 2 0 1.799 30
 1 3 4 1.794 29
 1 6 1 1.68 3
 1 2 5 1.622 6
 6 1 2 1.598 2
 3 5 1 1.578 3
 0 5 4 1.571 2
 5 2 3 1.533 7
 2 4 4 1.526 4
 3 5 -2 1.506 10
 7 1 0 1.489 9
 2 6 2 1.468 15
 0 0 6 1.464 4
 2 3 5 1.451 4
 4 4 -3 1.418 5
 6 3 0 1.415 5
 1 7 3 1.326 6
 2 7 -2 1.31 3
 8 1 1 1.3 2
 5 3 -4 1.296 3
 6 3 3 1.274 11
 6 2 4 1.271 13
 3 7 -1 1.251 5
 3 7 2 1.216 4
 9 1 2 1.137 12
 5 2 6 1.135 10

# End of data set 1251549

