#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/51/2205173.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_2205173
loop_
_publ_author_name
'Yongkwan Dong'
'Sangrok Kim'
'Hoseop Yun'
_publ_section_title
;
 Reinvestigation of Hg₂GeSe₄ based on single-crystal data
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i9
_journal_page_last               i11
_journal_paper_doi               10.1107/S1600536804034105
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Hg2 Ge Se4'
_chemical_formula_structural     'Hg2 Ge Se4'
_chemical_formula_sum            'Ge Hg2 Se4'
_chemical_formula_weight         789.63
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.6741(17)
_cell_length_b                   5.6741(17)
_cell_length_c                   11.249(5)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      14.5
_cell_measurement_theta_min      12.0
_cell_volume                     362.2(2)
_computing_cell_refinement       MXC3
_computing_data_collection       'MXC3 (MacScience, 1994)'
_computing_data_reduction        MXC3
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'MacScience MXC3'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            288
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         3.62
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    66.387
_exptl_absorpt_correction_T_max  0.520
_exptl_absorpt_correction_T_min  0.220
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.239
_refine_diff_density_min         -5.17
_refine_ls_abs_structure_details 'Flack (1983), 38 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(6)
_refine_ls_extinction_coef       0.027(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.12P)²+19.6039P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1449
_reflns_number_gt                260
_reflns_number_total             263
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm6045.cif
_cod_data_source_block           I
_cod_database_code               2205173
_cod_database_fobs_code          2205173
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
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
Hg1 0 0.5 0.25 0.0109(8) Uani d S 1 Hg
Hg2 0 0 0.5 0.0126(8) Uani d S 1 Hg
Ge 0 0.5 0.75 0.0085(16) Uani d S 1 Ge
Se 0.8068(6) 0.2374(4) 0.8823(2) 0.0072(8) Uani d . 1 Se
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
Hg1 0.0109(9) 0.0109(9) 0.0109(11) 0 0 0
Hg2 0.0134(9) 0.0134(9) 0.0109(11) 0 0 0
Ge 0.009(2) 0.009(2) 0.008(3) 0 0 0
Se 0.0099(14) 0.0062(15) 0.0053(12) -0.0015(12) -0.0018(11) -0.0002(11)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Se Hg1 Se 5_454 3_566 108.29(5) yes
Se Hg1 Se 5_454 6_554 111.86(11) yes
Se Hg1 Se 3_566 6_554 108.29(5) ?
Se Hg1 Se 5_454 4_556 108.29(5) ?
Se Hg1 Se 3_566 4_556 111.86(11) ?
Se Hg1 Se 6_554 4_556 108.29(5) ?
Se Hg2 Se 8_546 7_456 119.97(12) yes
Se Hg2 Se 8_546 6_554 104.49(5) yes
Se Hg2 Se 7_456 6_554 104.49(5) ?
Se Hg2 Se 8_546 5_444 104.49(5) ?
Se Hg2 Se 7_456 5_444 104.49(5) ?
Se Hg2 Se 6_554 5_444 119.97(12) ?
Se Ge Se 2_665 1_455 102.34(13) yes
Se Ge Se 2_665 7_466 113.15(7) yes
Se Ge Se 1_455 7_466 113.15(7) ?
Se Ge Se 2_665 8_546 113.15(7) ?
Se Ge Se 1_455 8_546 113.15(7) ?
Se Ge Se 7_466 8_546 102.34(13) ?
Ge Se Hg2 1_655 5 105.31(9) ?
Ge Se Hg1 1_655 5_545 105.62(9) ?
Hg2 Se Hg1 5 5_545 97.74(12) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Hg1 Se 5_454 2.658(3) yes
Hg1 Se 3_566 2.658(3) ?
Hg1 Se 6_554 2.658(3) ?
Hg1 Se 4_556 2.658(3) ?
Hg2 Se 8_546 2.646(3) yes
Hg2 Se 7_456 2.646(3) ?
Hg2 Se 6_554 2.646(3) ?
Hg2 Se 5_444 2.646(3) ?
Ge Se 2_665 2.374(2) yes
Ge Se 1_455 2.374(2) ?
Ge Se 7_466 2.374(2) ?
Ge Se 8_546 2.374(2) ?
Se Ge 1_655 2.374(2) ?
Se Hg2 5 2.646(3) ?
Se Hg1 5_545 2.658(3) ?
