#------------------------------------------------------------------------------ #$Date: 2013-12-28 15:58:47 +0200 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/48/2004855.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_2004855 loop_ _publ_author_name 'Koskenlinna, M.' 'Valkonen, J.' 'Fr\"ohlich, R.' _publ_section_title ; Amminemercury(II) Selenite ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1072 _journal_page_last 1074 _journal_volume 52 _journal_year 1996 _chemical_formula_structural 'Hg N H3 Se O3' _chemical_formula_sum 'H3 Hg N O3 Se' _chemical_formula_weight 344.58 _chemical_name_common 'amminemercury(II) selenite' _chemical_name_systematic 'monoamminemercury(II) selenate(IV)' _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 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 101.820(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 6.4560(10) _cell_length_b 4.9690(10) _cell_length_c 14.658(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 294 _cell_measurement_theta_max 22 _cell_measurement_theta_min 16 _cell_volume 460.26(13) _computing_cell_refinement CAD4_Software _computing_data_collection CAD4_Software_(Enraf-Nonius,_1989) _computing_data_reduction PROCESS_MolEN_(Fair,_1990) _computing_molecular_graphics ORTEPII_(Johnson,_1976) _computing_publication_material CIF_MolEN _computing_structure_refinement LSFM_MolEN _computing_structure_solution direct_methods_(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 0.052 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 2951 _diffrn_reflns_theta_max 29.98 _diffrn_standards_decay_% 2.1 _diffrn_standards_interval_time 120 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 41.145 _exptl_absorpt_correction_T_max 0.091 _exptl_absorpt_correction_T_min 0.021 _exptl_absorpt_correction_type 'empirical via \y-scan (North, Phillips & Mathews, 1968) and spherical' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 4.97 _exptl_crystal_density_meas not_measured _exptl_crystal_description prism _exptl_crystal_F_000 592 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _refine_diff_density_max 3.376 _refine_diff_density_min -1.412 _refine_ls_extinction_coef 0.65E-6 _refine_ls_extinction_method isotropic_(Zachariasen,_1963) _refine_ls_goodness_of_fit_obs 1.192 _refine_ls_hydrogen_treatment H_atoms_not_located _refine_ls_matrix_type full _refine_ls_number_parameters 56 _refine_ls_number_reflns 1129 _refine_ls_R_factor_obs 0.029 _refine_ls_shift/esd_max 0.001 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme 'calc w = 1/[\sF^2^+(0.02F)^2^+1.00] (Killean & Lawrence, 1969)' _refine_ls_wR_factor_obs 0.036 _reflns_number_observed 1129 _reflns_number_total 1480 _reflns_observed_criterion >3.0\s(I) _[local]_cod_data_source_file br1136.cif _[local]_cod_data_source_block HgNH3SeO3 _[local]_cod_cif_authors_sg_H-M 'P 21/n' _[local]_cod_chemical_formula_sum_orig 'H3 Hg1 N1 O3 Se1' _cod_original_cell_volume 460.30(10) _cod_database_code 2004855 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z -1/2+x,-1/2-y,-1/2+z 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 .95584(4) .46626(6) .29788(2) .02320(10) Uani Se .72200(10) 1.00750(10) .41717(5) .0230(3) Uani O1 .8099(9) .9399(11) .3150(4) .026(2) Uani O2 .4640(9) .9825(12) .3757(5) .029(3) Uani O3 .7659(9) 1.3404(12) .4238(4) .033(3) Uani N 1.2516(10) .4844(13) .3896(5) .024(3) Uani 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 Hg 0.01840(10) 0.02680(10) 0.02540(10) 0.00010(10) 0.00265(9) 0.00080(10) Se 0.0214(3) 0.0258(3) 0.0221(3) -0.0007(2) 0.0040(2) 0.0021(2) O1 0.026(2) 0.031(3) 0.021(2) 0.004(2) 0.003(2) -0.002(2) O2 0.015(2) 0.033(3) 0.046(3) -0.005(2) 0.007(2) -0.001(2) O3 0.041(3) 0.028(3) 0.032(3) -0.009(2) 0.014(2) -0.005(2) N 0.020(3) 0.032(3) 0.021(3) -0.002(2) 0.001(2) 0.000(2) 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 . . 135.1(2) no O1 Hg O1 . . 77.3(2) no O1 Hg O2 . . 104.1(2) no O1 Hg O3 . . 58.4(2) no O1 Hg N . . 105.1(2) no O1 Hg O1 . . 83.0(2) no O1 Hg O2 . . 102.1(2) no O1 Hg O3 . . 84.9(2) no O1 Hg N . . 101.7(2) no O1 Hg O2 . . 63.2(2) no O1 Hg O3 . . 96.9(2) no O1 Hg N . . 169.2(3) no O2 Hg O3 . . 157.3(2) no O2 Hg N . . 106.1(2) no O3 Hg N . . 93.3(2) no O1 Se O2 1_555 1_555 98.6(3) yes O1 Se O3 1_555 1_555 99.2(3) yes O2 Se O3 1_555 1_555 103.9(3) 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 Hg O1 1_545 2.809(6) yes Hg O1 1_555 2.566(6) yes Hg O1 2_645 2.129(5) yes Hg O2 2_645 2.700(7) yes Hg O3 1_545 2.496(6) yes Hg N 1_555 2.099(6) yes Se O1 1_555 1.740(6) yes Se O2 1_555 1.657(5) yes Se O3 1_555 1.678(6) yes _journal_paper_doi 10.1107/S0108270195016568