#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/34/2103471.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_2103471
loop_
_publ_author_name
'Hostettler, Marc'
'Schwarzenbach, Dieter'
_publ_section_title
;
 The structure of orange HgI₂. II. Diamond-type structure and
 twinning
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              914
_journal_page_last               920
_journal_paper_doi               10.1107/S0108768102016191
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         HgI2
_chemical_formula_sum            'Hg I2'
_chemical_formula_weight         454.39
_chemical_melting_point          529
_chemical_name_common            'mercuric iodide'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   12.3930(18)
_cell_length_b                   12.3930(18)
_cell_length_c                   24.889(5)
_cell_measurement_reflns_used    978
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      22.40
_cell_measurement_theta_min      13.89
_cell_volume                     3822.6(11)
_computing_cell_refinement       'Stoe IPDS'
_computing_data_collection       'Stoe IPDS'
_computing_data_reduction        'Stoe IPDS'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'Bruker Shelxtl'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1120
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            685
_diffrn_reflns_theta_full        23.23
_diffrn_reflns_theta_max         23.23
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    44.920
_exptl_absorpt_correction_T_max  0.217
_exptl_absorpt_correction_T_min  0.012
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'based on the shape of the crystal'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    6.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             5952
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.147
_refine_diff_density_min         -1.325
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.783
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.783
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0280P)²+5.8000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.0977
_reflns_number_gt                455
_reflns_number_total             685
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bk0120.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      I41/acd
_cod_database_code               2103471
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
I2 0.49952(8) 0.51362(11) 0.12489(16) 0.0390(5) Uani d . 1 I
I3 0.5000 0.2500 -0.00709(6) 0.0396(6) Uani d S 1 I
I1 0.2500 0.51427(15) 0.0000 0.0378(6) Uani d S 1 I
Hg 0.37417(6) 0.37379(7) 0.06244(3) 0.0490(3) Uani d . 1 Hg
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
I2 0.0428(10) 0.0325(8) 0.0416(7) -0.0011(5) -0.0075(5) -0.0008(17)
I3 0.039(2) 0.045(2) 0.0349(9) 0.0032(7) 0.000 0.000
I1 0.0416(16) 0.0294(11) 0.0425(10) 0.000 -0.0131(6) 0.000
Hg 0.0492(6) 0.0490(5) 0.0488(5) 0.0031(4) -0.0064(4) 0.0053(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Hg I2 Hg 27_565 103.82(5)
Hg I3 Hg 10_554 103.31(6)
Hg I1 Hg 5 102.96(7)
I2 Hg I3 20_656 112.77(5)
I2 Hg I1 20_656 108.60(5)
I3 Hg I1 . 107.78(4)
I2 Hg I2 20_656 111.87(3)
I3 Hg I2 . 112.01(5)
I1 Hg I2 . 103.22(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
I2 Hg 27_565 2.779(3)
I2 Hg . 2.799(2)
I3 Hg 10_554 2.7893(13)
I3 Hg . 2.7893(13)
I1 Hg 5 2.7953(14)
I1 Hg . 2.7953(14)
Hg I2 20_656 2.779(3)
