Structure of phase III of (NH~4~)~3~H(SeO~4~)~2~
Pietraszko, A.; Łukaszewicz, K.; Augustyniak, M. A.; Acta Crystallographica Section C 48 (1992) 2069–2071; doi:10.1107/S0108270192005006

data_2000489
_publ_section_title
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 Structure of phase III of (NH~4~)~3~H(SeO~4~)~2~
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_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       \w/\q
_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, \f 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/[\s^2^(F)+0.00025F^2^]
_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
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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 
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_cod_original_cell_volume        979.7
_cod_database_code               2000489