#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/25/2012578.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_2012578
loop_
_publ_author_name
'Åsberg Dahlborg, Magnus B.'
'Svensson, Göran'
_publ_section_title
;
 HgWO₄ synthesized at high pressure and temperature
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i35
_journal_page_last               i36
_journal_paper_doi               10.1107/S0108270102000379
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'Hg W O4'
_chemical_formula_moiety         'Hg W O4'
_chemical_formula_sum            'Hg O4 W'
_chemical_formula_weight         448.44
_chemical_name_systematic        ' mercury(II) tungstate(VI)'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 113.202(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3791(4)
_cell_length_b                   6.00794(15)
_cell_length_c                   5.1456(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      46.5
_cell_measurement_theta_min      23.4
_cell_volume                     323.33(2)
_computing_cell_refinement       'LATCON (Schwarzenbach & King, 1999)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'XCAD-4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf-Nonius TurboCAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf Nonius FR590'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .053
_diffrn_reflns_av_sigmaI/netI    .044
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1750
_diffrn_reflns_reduction_process 'perpendicular monochr Lp'
_diffrn_reflns_theta_full        34.86
_diffrn_reflns_theta_max         34.94
_diffrn_reflns_theta_min         3.90
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    82.80
_exptl_absorpt_correction_T_max  .172
_exptl_absorpt_correction_T_min  .078
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'a grid of 12 x 20 x 48 was used (Reference?)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    9.212
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             744
_exptl_crystal_size_max          .06
_exptl_crystal_size_mid          .03
_exptl_crystal_size_min          .03
_refine_diff_density_max         3.10
_refine_diff_density_min         -3.13
_refine_ls_extinction_coef       .0031(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          .035
_refine_ls_R_factor_gt           .027
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0453P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .068
_refine_ls_wR_factor_ref         .070
_reflns_number_gt                620
_reflns_number_total             713
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            iz1018.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_Hall     -c_2yc
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2012578
_cod_database_fobs_code          2012578
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+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_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
W .0 .18680(5) .2500 .00752(12) Uani d S 1 . . W
Hg .2500 .2500 .0 .01209(13) Uani d S 1 . . Hg
O1 .0966(4) .0918(8) .0291(9) .0109(8) Uani d . 1 . . O
O2 .1151(5) .3660(10) .4723(11) .0157(8) Uani d . 1 . . O
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
W .00837(16) .00798(19) .00758(16) .000 .00460(11) .000
Hg .00990(17) .0150(2) .01329(19) -.00413(9) .00661(13) -.00038(9)
O1 .0100(15) .016(2) .0099(15) -.0024(14) .0070(13) -.0034(14)
O2 .018(2) .014(2) .015(2) -.0049(19) .0063(16) -.0003(18)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -.8490 6.8722 '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_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-2 -2 2
-7 -1 1
4 2 0
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
O1 W O1 . 5 69.42(19) yes
O1 W O1 5 6_556 80.8(2) yes
O1 W O1 . 6_556 84.61(13) yes
O2 W O1 2 5 89.3(2) yes
O2 W O1 . . 96.5(2) yes
O2 W O2 . 2 103.2(4) yes
O2 W O1 2 . 104.5(2) yes
O1 W O1 . 2 146.0(3) yes
O2 W O1 . 5 163.4(2) yes
O2 Hg O2 7_556 4_545 68.71(14) yes
O1 Hg O2 7 4_545 85.33(18) yes
O1 Hg O2 . 7_556 88.22(17) yes
O1 Hg O2 7 7_556 91.78(17) yes
O1 Hg O2 . 4_545 94.67(18) yes
O2 Hg O2 1_554 4_545 111.29(14) yes
O1 Hg O1 7 . 180.0(2) yes
O2 Hg O2 7_556 1_554 180.0(2) yes
O2 Hg O2 4_545 6_565 180.00(19) yes
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
W O2 . 1.733(5) yes
W O1 . 1.953(4) yes
W O1 5 2.197(5) yes
Hg O1 7 2.044(4) yes
Hg O2 7_556 2.633(5) yes
Hg O2 4_545 2.743(5) yes
Hg O1 6 3.131(5) yes
W W 5 3.4143(4) yes
W Hg . 3.57426(12) yes
W Hg 3_445 3.7082(2) yes
