#------------------------------------------------------------------------------
#$Date: 2017-11-26 01:15:28 +0100 (dom 26 de nov de 2017) $
#$Revision: 203573 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/04/2000489.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_2000489
loop_
_publ_author_name
'Pietraszko, A.'
'Łukaszewicz, K.'
'Augustyniak, M. A.'
_publ_section_title
;
 Structure of phase III of (NH₄)₃H(SeO₄)₂
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2069
_journal_page_last               2071
_journal_paper_doi               10.1107/S0108270192005006
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'H13 N3 O8 Se2'
_chemical_formula_weight         341.1
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_space_group_name_H-M_alt        'C -1'
_atom_type_scat_source           'SHELXTL-Plus (Sheldrick, 1986)'
_cell_angle_alpha                90.79(3)
_cell_angle_beta                 102.31(3)
_cell_angle_gamma                89.13(3)
_cell_formula_units_Z            4
_cell_length_a                   15.810(3)
_cell_length_b                   6.0520(10)
_cell_length_c                   10.482(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    296
_cell_measurement_theta_max      31
_cell_measurement_theta_min      15.5
_cell_volume                     979.7(3)
_diffrn_measurement_device       'Kuma Diffraction KM-4'
_diffrn_measurement_method       ω/θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8319
_diffrn_reflns_theta_max         35
_diffrn_standards_decay_%        <=0.04
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.827
_exptl_absorpt_correction_T_max  0.2148
_exptl_absorpt_correction_T_min  0.1257
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.312
_exptl_crystal_description       Irregular
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.74
_refine_ls_extinction_coef       0.00097(6)
_refine_ls_extinction_method     'empirical, φ scans'
_refine_ls_goodness_of_fit_obs   1.1617
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2250
_refine_ls_R_factor_obs          0.0283
_refine_ls_shift/esd_max         0.453
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[σ²(F)+0.00025F²]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0343
_reflns_number_observed          2250
_reflns_number_total             3168
_reflns_observed_criterion       I>4\s(I)
_cod_data_source_file            na1004.cif
_cod_data_source_block           na1004_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/[\s^2^(F)+0.00025F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(F)+0.00025F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        979.7
_cod_database_code               2000489
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,y+1/2,z
3 -x,-y,-z
4 -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
Se(1) .11382(2) .22378(5) .45950(3) .025
Se(2) -.11459(2) .22804(5) .04056(3) .026
O(1) .0078(2) .1778(5) .4418(3) .052
O(2) .1563(2) .1914(4) .6140(3) .043
O(3) .1258(2) .4727(4) .4114(3) .043
O(4) .1498(2) .0404(4) .3686(3) .041
O(5) -.0080(2) .1774(5) .0629(3) .054
O(6) -.1481(2) .2793(4) -.1138(3) .041
O(7) -.1294(2) .4380(4) .1313(3) .041
O(8) -.1564(2) .0043(4) .0829(3) .044
N(1) .5000(2) .2396(5) .2500(3) .032
N(2) .2024(2) .2634(5) .1531(3) .037
N(3) .7998(2) .2728(5) .3492(3) .040
H(1) .470(3) .161(7) .212(4) .048
H(2) .468(3) .346(7) .256(4) .066
H(3) .536(3) .173(7) .300(4) .046
H(4) .525(3) .350(7) .245(4) .051
H(5) .192(3) .220(7) .242(4) .055
H(6) .187(3) .150(7) .069(4) .046
H(7) .262(3) .258(7) .188(4) .048
H(8) .169(3) .384(7) .101(4) .062
H(9) .810(3) .275(7) .258(4) .061
H(1O) .817(3) .122(7) .383(4) .048
H(11) .746(3) .266(7) .311(4) .055
H(12) .826(3) .368(7) .432(4) .041
H(13) .000(3) .052(7) .468(4) .029
H(14) .000(3) .026(7) .030(4) .037
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(1) Se(1) O(2) 106.15(16)
O(1) Se(1) O(3) 108.32(16)
O(1) Se(1) O(4) 106.35(15)
O(2) Se(1) O(3) 112.20(14)
O(2) Se(1) O(4) 112.04(14)
O(3) Se(1) O(4) 111.39(16)
O(5) Se(2) O(6) 106.14(17)
O(5) Se(2) O(7) 108.42(16)
O(5) Se(2) O(8) 105.93(15)
O(6) Se(2) O(7) 111.88(14)
O(6) Se(2) O(8) 112.05(14)
O(7) Se(2) O(8) 111.99(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Se(1) O(1) 1.674(3)
Se(1) O(2) 1.629(3)
Se(1) O(3) 1.622(3)
Se(1) O(4) 1.626(3)
O(1) O(2) 2.641(4)
O(1) O(3) 2.672(4)
O(1) O(4) 2.642(5)
O(2) O(3) 2.698(4)
O(2) O(4) 2.699(4)
O(3) O(4) 2.683(3)
N(1) H(1) 0.73(4)
N(1) H(1) 0.83(4)
N(1) H(3) 0.79(4)
N(1) H(4) 0.79(3)
N(2) H(5) 1.02(4)
N(2) H(6) 1.10(3)
N(2) H(7) 0.93(4)
N(2) H(8) 1.00(3)
Se(2) O(5) 1.676(3)
Se(2) O(6) 1.625(3)
Se(2) O(7) 1.621(3)
Se(2) O(8) 1.624(3)
O(5) O(6) 2.638(4)
O(5) O(7) 2.674(4)
O(5) O(8) 2.635(4)
O(6) O(7) 2.689(4)
O(6) O(8) 2.694(4)
O(7) O(8) 2.690(4)
N(3) H(9) 1.01(4)
N(3) H(1O) 0.99(2)
N(3) H(11) 0.86(4)
N(3) H(12) 1.05(3)
