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# I-W              # WI3                                           # 1726154 #
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data_1726154
_audit_creation_date                     2024-10-08
_audit_creation_method

# Entry summary

_chemical_formula_structural             'W I~3~'
_chemical_formula_sum                    'I3 W'
_chemical_name_mineral                   ?
_chemical_compound_source                ?
_chemical_name_structure_type            WI₃,mP48,11
_chemical_formula_weight                 564.6

# Bibliographic data

_publ_section_title
;
Comprehensive tungsten-iodine cluster chemistry: Isolated intermediates in the solid-state nucleation of [W₆I₁₄]²⁻
;
_journal_coden_ASTM                      JACSAT
_journal_name_full                       'J. Am. Chem. Soc.'
_journal_year                            1995
_journal_volume                          117
_journal_page_first                      8139
_journal_page_last                       8153
_journal_language                        English
loop_
 _publ_author_name
 _publ_author_address
'Franolic J.D.'
;
Harvard University
Department of Chemistry
Cambridge
U.S.A. Massachusetts
;
'Long J.R.'
;
Harvard University
Department of Chemistry
Cambridge
U.S.A. Massachusetts
;
'Holm R.H.'
;
Harvard University
Department of Chemistry
Cambridge
U.S.A. Massachusetts
;

# Standardized crystallographic data

_cell_length_a                           10.469
_cell_length_b                           17.904
_cell_length_c                           10.512
_cell_angle_alpha                        90
_cell_angle_beta                         118.86
_cell_angle_gamma                        90
_cell_volume                             1725.6
_cell_formula_units_Z                    12
_space_group_IT_number                   11
_space_group_name_H-M_alt                'P 1 21/m 1'
loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1 'x, y, z'
 2 '-x, -y, -z'
 3 '-x, 1/2+y, -z'
 4 'x, 1/2-y, z'
loop_
 _atom_type_symbol
 W
 I
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
 W1 W 4 f 0.0021 0.0341 0.3315 1
 W2 W 4 f 0.0093 0.1001 0.5628 1
 I7 I 4 f 0.0109 0.0875 0.0799 1
 W3 W 4 f 0.206 0.5045 0.598 1
 I2 I 4 f 0.2069 0.574 0.3606 1
 I3 I 4 f 0.2218 0.0635 0.8451 1
 I4 I 4 f 0.2246 0.1354 0.4885 1
 I9 I 4 f 0.4211 0.6728 0.1631 1
 I5 I 4 f 0.4859 0.0127 0.2531 1
 I1 I 4 f 0.7972 0.1443 0.2859 1
 I8 I 2 e 0.0086 0.25 0.0938 1
 I6 I 2 e 0.0301 0.25 0.6797 1
 I11 I 2 e 0.4068 0.25 0.1119 1
 I10 I 2 e 0.5074 0.25 0.398 1


_exptl_crystal_colour                    black
_exptl_crystal_density_meas              ?
_exptl_crystal_density_diffrn            6.52
_cell_measurement_temperature            223
_cell_measurement_radiation              'X-rays, Mo Ka'
_cell_measurement_wavelength             0.71073
_cell_measurement_reflns_used            30
_diffrn_ambient_temperature              223
_diffrn_measurement_device               'automatic diffractometer'
_diffrn_measurement_device_type          'Nicolet R3m/V'
_diffrn_radiation_type                   'X-rays, Mo Ka'
_diffrn_radiation_wavelength             0.71073
_diffrn_reflns_number                    3738
_diffrn_reflns_theta_min                 1.5
_diffrn_reflns_theta_max                 26
_exptl_absorpt_coefficient_mu            36.012
_exptl_absorpt_correction_type           empirical
_computing_structure_solution            'direct methods, Fourier synthesis'
_refine_ls_number_parameters             115
_refine_ls_number_reflns                 1844
_refine_ls_R_factor_gt                   0.0412
_refine_ls_wR_factor_gt                  0.0427

# End of data set 1726154

