#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000489.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2000489
loop_
_publ_author_name
 'Pietraszko. A.'
 'Lukaszewicz, K.'
 'Augustuniak, M.A.'
_chemical_formula_sum  'H13 N3 O8 Se2'
_chemical_formula_weight  341.1
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'C -1'
_symmetry_space_group_name_Hall  ?
_cell_length_a  15.810(3)
_cell_length_b  6.0520(10)
_cell_length_c  10.482(2)
_cell_angle_alpha  90.79(3)
_cell_angle_beta  102.31(3)
_cell_angle_gamma  89.13(3)
_cell_volume  979.7
_cell_formula_units_Z  4
_cell_measurement_reflns_used  23
_cell_measurement_theta_min  15.5
_cell_measurement_theta_max  31
_cell_measurement_temperature  296
_exptl_crystal_description  'Irregular'
_exptl_crystal_colour  'Colorless'
_exptl_crystal_size_max  0.34
_exptl_crystal_size_mid  0.22
_exptl_crystal_size_min  0.21
_exptl_crystal_size_rad  ?
_exptl_crystal_density_diffrn  2.312
_exptl_crystal_density_meas  ?
_exptl_absorpt_coefficient_mu  6.827
_exptl_absorpt_correction_type  'empirical'
_exptl_absorpt_correction_T_min  0.1257
_exptl_absorpt_correction_T_max  0.2148
_diffrn_radiation_type  'MoK\a'
_diffrn_radiation_wavelength  0.71073
_diffrn_measurement_device  'Kuma Diffraction KM-4'
_diffrn_measurement_method  '\w/\q'
_diffrn_reflns_number  8319
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_theta_max  35
_diffrn_reflns_limit_h_min  -25
_diffrn_reflns_limit_h_max  25
_diffrn_reflns_limit_k_min  -9
_diffrn_reflns_limit_k_max  9
_diffrn_reflns_limit_l_min  -16
_diffrn_reflns_limit_l_max  16
_diffrn_standards_number  3
_diffrn_standards_interval_count  50
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%  <=0.04
_reflns_number_total  3168
_reflns_number_observed  2250
_reflns_observed_criterion  I>4\s(I)
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_R_factor_obs  0.0283
_refine_ls_wR_factor_obs  0.0343
_refine_ls_goodness_of_fit_obs  1.1617
_refine_ls_number_reflns  2250
_refine_ls_number_parameters  178
_refine_ls_hydrogen_treatment  'refall'
_refine_ls_weighting_scheme  'w=1/[\s^2^(F)+0.00025F^2^]'
_refine_ls_shift/esd_max  0.453
_refine_diff_density_max  0.58
_refine_diff_density_min  -0.74
_refine_ls_extinction_method  'empirical, \f scans'
_refine_ls_extinction_coef  0.00097(6)
_atom_type_scat_source  'SHELXTL-Plus (Sheldrick, 1986)'
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