#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/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.'
'Fröhlich, 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_paper_doi               10.1107/S0108270195016568
_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       ω/2θ
_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      ?
_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_details
'w = 1/[\sF²+(0.02F)²+1.00]  (Killean & Lawrence, 1969)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.036
_reflns_number_observed          1129
_reflns_number_total             1480
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            br1136.cif
_cod_data_source_block           HgNH3SeO3
_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_original_cell_volume        460.30(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'H3 Hg1 N1 O3 Se1'
_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_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_
_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_
_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
