#------------------------------------------------------------------------------ #$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: file:///home/coder/svn-repositories/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 '\%Asberg Dahlborg, Magnus B.' 'Svensson, G\"oran' _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_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 'not measured' _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) _[local]_cod_data_source_file iz1018.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'C 2/c' _[local]_cod_cif_authors_sg_Hall -c_2yc _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 ; _cod_database_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_ _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 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