#------------------------------------------------------------------------------ #$Date: 2015-04-02 14:22:18 +0300 (Thu, 02 Apr 2015) $ #$Revision: 134621 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/48/2004854.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_2004854 loop_ _publ_author_name 'Koskenlinna, M.' 'Valkonen, J.' _publ_section_title ; Mercury(II) Selenite Hemihydrate ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1070 _journal_page_last 1072 _journal_paper_doi 10.1107/S0108270195016428 _journal_volume 52 _journal_year 1996 _chemical_formula_structural '(Hg Se O3)2 H2 O' _chemical_formula_sum 'H2 Hg2 O7 Se2' _chemical_formula_weight 673.11 _chemical_name_common 'Mercury(II) Selenite Hemihydrate' _chemical_name_systematic 'Mercury(II) Selenite - Water (2/1)' _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_type_scat_source ; International Tables for X-ray Crystallography (1974, Vol. IV, Tables 2.2B and 2.3.1) ; _cell_angle_alpha 90 _cell_angle_beta 92.04(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.034(2) _cell_length_b 13.281(2) _cell_length_c 11.507(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 294 _cell_measurement_theta_max 18 _cell_measurement_theta_min 12 _cell_volume 768.8(4) _computing_cell_refinement CAD4_Software _computing_data_collection CAD4_Software_(Enraf-Nonius,_1989) _computing_data_reduction MolEN_PROCESS_(Fair,_1990) _computing_molecular_graphics ORTEPII_(Johnson,_1976) _computing_publication_material MolEN _computing_structure_refinement MolEN_LSFM _computing_structure_solution MULTAN_(Main_et_al.,_1982) _diffrn_measurement_device Enraf_Nonius_CAD4 _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source xray_tube _diffrn_radiation_type Mo_K\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.081 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 4449 _diffrn_reflns_theta_max 29.96 _diffrn_standards_decay_% -16.3 _diffrn_standards_interval_time 60 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 49.259 _exptl_absorpt_correction_T_max 0.069 _exptl_absorpt_correction_T_min 0.030 _exptl_absorpt_correction_type 'empirical via \y-scan and spherical (North, Phillips & Mathews, 1968)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 5.81 _exptl_crystal_density_meas ? _exptl_crystal_description prism _exptl_crystal_F_000 1144 _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.05 _refine_diff_density_max 2.504 _refine_diff_density_min -2.131 _refine_ls_extinction_coef 0.20E-7 _refine_ls_extinction_method isotropic_(Zachariasen,_1963) _refine_ls_goodness_of_fit_obs 0.855 _refine_ls_hydrogen_treatment H_atoms_not_located _refine_ls_matrix_type full _refine_ls_number_parameters 101 _refine_ls_number_reflns 1079 _refine_ls_R_factor_obs 0.036 _refine_ls_shift/esd_max 0.002 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\sF^2^+(0.02F)^2^+1.00] (Killean & Lawrence, 1969)' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.040 _reflns_number_observed 1079 _reflns_number_total 2323 _reflns_observed_criterion >3.0\s(I) _[local]_cod_data_source_file br1119.cif _[local]_cod_data_source_block HgSeO3hemihydrate _[local]_cod_cif_authors_sg_H-M 'P 21/c' _cod_depositor_comments ; 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 The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w = 1/[\sF^2^+(0.02F)^2^+1.00] (Killean & Lawrence, 1969)' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\sF^2^+(0.02F)^2^+1.00] (Killean & Lawrence, 1969)'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_database_code 2004854 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z 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 0.0282(3) 0.0211(3) 0.0256(3) 0.0000(4) 0.0037(3) -0.0017(3) Hg2 0.0242(3) 0.0312(4) 0.0298(3) -0.0001(4) 0.0037(3) -0.0027(4) Se1 0.0247(9) 0.0219(9) 0.0238(9) -0.0008(8) 0.0009(8) -0.0038(8) Se2 0.0299(9) 0.0270(10) 0.0241(9) -0.0028(9) 0.0028(8) -0.0017(8) O1 0.029(7) 0.030(8) 0.039(8) 0.001(6) -0.002(7) -0.014(6) O2 0.029(7) 0.017(6) 0.026(6) 0.000(6) 0.010(6) -0.004(6) O3 0.037(8) 0.032(8) 0.028(7) -0.002(7) 0.009(6) -0.003(7) O4 0.090(10) 0.034(8) 0.016(7) -0.012(9) 0.005(8) 0.002(7) O5 0.011(6) 0.070(10) 0.028(7) -0.003(7) 0.008(6) -0.014(8) O6 0.035(8) 0.050(10) 0.042(9) -0.009(8) 0.001(7) -0.017(8) O7 0.070(10) 0.050(10) 0.029(8) 0.004(9) 0.011(8) 0.011(8) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type Hg1 .2518(2) .02260(6) .36781(7) .0248(3) Uani Hg2 .7070(2) .18874(7) .22898(7) .0282(3) Uani Se1 .2260(4) .1344(2) .6136(2) .0234(9) Uani Se2 .2659(4) .0675(2) .0934(2) .0269(9) Uani O1 .268(3) .0070(10) .6060(10) .033(8) Uani O2 -0.105(3) .1410(10) .6230(10) .024(6) Uani O3 .269(3) .1620(10) .4710(10) .032(8) Uani O4 .292(4) -.0340(10) .1770(10) .037(9) Uani O5 .586(3) .1080(10) .0830(10) .029(8) Uani O6 .174(3) .1500(10) .1970(10) .043(9) Uani O7 .772(4) .2610(10) .3870(10) .045(9) Uani loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag O1 Hg1 O1 82.6(4) no O1 Hg1 O1 82.8(5) no O1 Hg1 O2 83.2(5) no O1 Hg1 O3 61.4(5) no O1 Hg1 O4 155.9(5) no O1 Hg1 O6 142.8(5) no O1 Hg1 O1 157.7(5) no O1 Hg1 O2 62.4(5) no O1 Hg1 O3 94.9(5) no O1 Hg1 O4 100.1(6) no O1 Hg1 O6 93.4(5) no O1 Hg1 O2 99.2(5) no O1 Hg1 O3 92.8(5) no O1 Hg1 O4 86.7(6) no O1 Hg1 O6 108.4(5) no O2 Hg1 O3 140.9(5) no O2 Hg1 O4 77.1(5) no O2 Hg1 O6 127.5(5) no O3 Hg1 O4 141.1(6) no O3 Hg1 O6 82.2(5) no O4 Hg1 O6 61.3(6) no O1 Hg2 O2 156.6(4) no O1 Hg2 O5 93.5(5) no O1 Hg2 O6 87.0(4) no O1 Hg2 O6 84.4(5) no O1 Hg2 O7 81.7(5) no O2 Hg2 O5 99.5(5) no O2 Hg2 O6 116.3(5) no O2 Hg2 O6 75.9(5) no O2 Hg2 O7 87.8(6) no O5 Hg2 O6 62.3(5) no O5 Hg2 O6 91.6(5) no O5 Hg2 O7 170.5(6) no O6 Hg2 O6 151.9(5) no O6 Hg2 O7 109.1(6) no O6 Hg2 O7 96.1(6) no O1 Se1 O2 100.1(7) yes O1 Se1 O3 98.3(7) yes O2 Se1 O3 102.4(7) yes O4 Se2 O5 103.8(9) yes O4 Se2 O6 97.9(8) yes O5 Se2 O6 97.1(8) 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 Hg1 O1 1_555 2.751(15) yes Hg1 O1 3_556 2.671(14) yes Hg1 O1 3_656 2.459(14) yes Hg1 O2 3_556 2.294(13) yes Hg1 O3 1_555 2.199(15) yes Hg1 O4 1_555 2.332(15) yes Hg1 O6 1_555 2.617(17) yes Hg2 O1 3_656 3.219(15) yes Hg2 O2 4_654 2.757(13) yes Hg2 O5 1_555 2.064(15) yes Hg2 O6 1_555 2.742(16) yes Hg2 O6 1_655 2.447(16) yes Hg2 O7 1_555 2.072(16) yes Se1 O1 1_555 1.704(15) yes Se1 O2 1_555 1.675(14) yes Se1 O3 1_555 1.696(15) yes Se2 O4 1_555 1.663(16) yes Se2 O5 1_555 1.705(14) yes Se2 O6 1_555 1.699(17) yes