#------------------------------------------------------------------------------ #$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/35/2003568.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_2003568 loop_ _publ_author_name 'Koskenlinna, M.' 'Valkonen, J.' _publ_section_title ; Mercury(II) Selenite ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1040 _journal_page_last 1042 _journal_paper_doi 10.1107/S0108270194014770 _journal_volume 51 _journal_year 1995 _chemical_formula_structural 'Hg Se O3' _chemical_formula_sum 'Hg O3 Se' _chemical_formula_weight 327.55 _chemical_name_common 'Mercury Selenite' _chemical_name_systematic 'Mercury(II) Selenate(IV)' _space_group_IT_number 62 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _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 90. _cell_angle_gamma 90. _cell_formula_units_Z 4 _cell_length_a 6.110(1) _cell_length_b 8.205(1) _cell_length_c 5.868(1) _cell_measurement_reflns_used 25 _cell_measurement_temperature 294 _cell_measurement_theta_max 26 _cell_measurement_theta_min 15 _cell_volume 294.18(8) _computing_cell_refinement 'CAD4 Software (Enraf-Nonius, 1989)' _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 (Fair, 1990) ; _computing_structure_refinement 'MolEN LSFM (Fair, 1990)' _computing_structure_solution ' direct methods using MULTAN11/82 (Main et al., 1982)' _diffrn_measurement_device 'Enraf-Nonius CAD-4' _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 0.049 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 2584 _diffrn_reflns_theta_max 34.95 _diffrn_standards_decay_% 0.1 _diffrn_standards_interval_time 60 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 64.349 _exptl_absorpt_correction_T_max 0.9982 _exptl_absorpt_correction_T_min 0.5104 _exptl_absorpt_correction_type 'empirical via \f scan' _exptl_absorpt_process_details ; \f-scan (North, Phillips & Mathews, 1968) ; _exptl_crystal_colour White _exptl_crystal_density_diffrn 7.40 _exptl_crystal_description prism _exptl_crystal_F_000 552 _exptl_crystal_size_max 0.07 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.04 _refine_diff_density_max 2.542 _refine_diff_density_min -2.598 _refine_ls_abs_structure_details ; ? ; _refine_ls_extinction_coef 0.80E-6(1) _refine_ls_extinction_method isotropic_(Zachariasen,_1963) _refine_ls_goodness_of_fit_obs 0.363 _refine_ls_hydrogen_treatment ' H atoms were not included in the refinement' _refine_ls_matrix_type full _refine_ls_number_parameters 29 _refine_ls_number_reflns 296 _refine_ls_R_factor_obs 0.026 _refine_ls_shift/esd_max 0.001 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme ; calc w = 1/[\sF^2^ + (0.02*F)^2^ + 1] (Killean & Lawrence, 1969) ; _refine_ls_wR_factor_obs 0.032 _reflns_number_observed 296 _reflns_number_total 791 _reflns_observed_criterion >3.0\s(I) _cod_data_source_file hu1145.cif _cod_data_source_block COMPOUND_1 _cod_original_cell_volume 294.16(7) _cod_original_formula_sum 'Hg1 Se1 O3' _cod_database_code 2003568 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,-y,1/2+z -x,1/2+y,-z 1/2+x,1/2-y,1/2-z -x,-y,-z 1/2+x,y,1/2-z x,1/2-y,z 1/2-x,1/2+y,1/2+z loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Hg 0.0094(2) 0.0011(2) 0.004(1) 0.0169(2) 0.0057(9) 0.0137(2) Se 0.0093(5) 0 0.010(2) 0.0143(6) 0 0.0106(5) O1 0.013(6) 0 0.006(6) 0.027(7) 0 0.008(6) O2 0.017(5) 0.001(4) 0.005(4) 0.017(5) 0.009(5) 0.018(5) 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 Hg 0 0 0 0.0129(2) Uani Se 0.0558(2) 0.2500 0.5021(9) 0.0112(5) Uani O1 0.134(3) 0.2500 0.231(3) 0.014(6) Uani O2 0.195(2) 0.085(1) 0.616(2) 0.017(5) Uani 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 Hg O1 1_555 5_555 180.00 no O1 Hg O2 1_555 1_554 95.5(4) no O1 Hg O2 1_555 5_556 84.5(4) no O1 Hg O2 1_555 2_554 79.1(4) no O1 Hg O2 1_555 6_455 100.9(4) no O1 Hg O2 5_555 1_554 84.5(4) no O1 Hg O2 5_555 5_556 95.5(4) no O1 Hg O2 5_555 2_554 100.9(4) no O1 Hg O2 5_555 6_455 79.1(4) no O2 Hg O2 1_554 5_556 180.00 no O2 Hg O2 1_554 2_554 87.9(4) no O2 Hg O2 1_554 6_455 92.1(4) no O2 Hg O2 5_556 2_554 92.1(4) no O2 Hg O2 5_556 6_455 87.9(4) no O2 Hg O2 2_554 6_455 180.00 no O1 Se O2 1_555 1_555 103.2(5) no O1 Se O2 1_555 7_555 103.2(5) no O2 Se O2 1_555 7_555 102.9(6) no 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 Hg O1 1_555 2.593(10) yes Hg O1 5_555 2.593(10) yes Hg O2 1_554 2.641(11) yes Hg O2 5_556 2.641(11) yes Hg O2 2_554 2.103(11) yes Hg O2 6_455 2.103(11) yes Se O1 1_555 1.660(17) yes Se O2 1_555 1.734(12) yes Se O2 7_555 1.734(12) yes