HgWO~4~ synthesized at high pressure and temperature
Åsberg Dahlborg, Magnus B.; Svensson, Göran; Acta Crystallographica Section C 58 (2002) i35–i36; doi:10.1107/S0108270102000379

data_2012578
_publ_section_title
;
 HgWO~4~ 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       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf-Nonius TurboCAD-4'
_diffrn_measurement_method       \w/2\q
_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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0453P)^2^] where P=(Fo^2^+2Fc^2^)/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>2\s(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