#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/35/2003542.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_2003542
loop_
_publ_author_name
'Guillou, N.'
'Auffrédic, J. P.'
'Louër, D.'
_publ_section_title
;
 Cerous Potassium Nitrate, K₃Ce₂(NO₃)₉
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1032
_journal_page_last               1034
_journal_paper_doi               10.1107/S0108270194014939
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'see text'
_chemical_formula_moiety         'K3 Ce2 N9 O27'
_chemical_formula_sum            'Ce2 K3 N9 O27'
_chemical_formula_weight         955.6
_space_group_IT_number           213
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 4bd 2ab 3'
_symmetry_space_group_name_H-M   'P 41 3 2'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5975(8)
_cell_length_b                   13.5975(8)
_cell_length_c                   13.5975(8)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.7
_cell_measurement_theta_min      7.3
_cell_volume                     2514.1(3)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.081
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4064
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        2.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.255
_exptl_absorpt_correction_T_max  0.9549
_exptl_absorpt_correction_T_min  0.5299
_exptl_absorpt_correction_type
'empirical, \y scan (North, Philips & Mathews)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.525
_exptl_crystal_description       block
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.6
_refine_diff_density_min         -0.5
_refine_ls_extinction_coef       6.8E-8
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   1.25
_refine_ls_hydrogen_treatment    'No H atoms'
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1857
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         <0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.055
_reflns_number_observed          1857
_reflns_number_total             2910
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            du1104.cif
_cod_data_source_block           du1104a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2514.1(4)
_cod_original_formula_sum        'K3 Ce2 (N O3)9'
_cod_database_code               2003542
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
z,x,y
1/2+z,1/2-x,-y
1/2-z,-x,1/2+y
-z,1/2+x,1/2-y
y,z,x
-y,1/2+z,1/2-x
1/2+y,1/2-z,-x
1/2-y,-z,1/2+x
3/4+y,1/4+x,1/4-z
3/4-y,3/4-x,3/4-z
1/4+y,1/4-x,3/4+z
1/4-y,3/4+x,1/4+z
3/4+x,1/4+z,1/4-y
1/4-x,3/4+z,1/4+y
3/4-x,3/4-z,3/4-y
1/4+x,1/4-z,3/4+y
3/4+z,1/4+y,1/4-x
1/4+z,1/4-y,3/4+x
1/4-z,3/4+y,1/4+x
3/4-z,3/4-y,3/4-x
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Ce .54899(3) .54899(3) .54899(3) 1.472(2)
K .375 .1875(1) .5625(1) 3.05(3)
N1 .3995(5) .4124(5) .6397(5) 2.5(1)
O11 .4440(4) .3900(3) .5610(4) 2.47(9)
O12 .4170 .4964(4) .6753(4) 2.7(1)
O13 .3419(5) .3555(5) .6778(4) 4.2(1)
N2 .625 .5127(4) .7627(4) 1.57(9)
O21 .5934(4) .5952(4) .7418(4) 2.36(9)
O22 .625 .4463(3) .6963(3) 1.92(8)
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
O11 N1 O12 . . 116.9(6) yes
O11 N1 O13 . . 120.9(7) yes
O12 N1 O13 . . 122.2(7) yes
O21 N2 O21 . 18_645 122.6(6) yes
O21 N2 O22 18_645 . 118.7(5) 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
Ce O11 . 2.596(5) yes
Ce O11 5_555 2.596(5) yes
Ce O11 9_555 2.596(5) yes
Ce O12 . 2.585(5) yes
Ce O12 5_555 2.585(5) yes
Ce O12 9_555 2.585(5) yes
Ce O21 . 2.763(5) yes
Ce O21 5_555 2.763(5) yes
Ce O21 9_555 2.763(5) yes
Ce O22 . 2.652(4) yes
Ce O22 5_555 2.652(4) yes
Ce O22 . 2.652(4) yes
K O11 . 2.909(5) yes
K O11 19_555 2.909(5) yes
K O12 6_456 3.168(6) yes
K O12 23_645 3.168(6) yes
K O13 6_456 2.931(6) yes
K O13 23_645 2.931(6) yes
K O13 . 2.807(7) yes
K O13 19_555 2.807(7) yes
K O21 3_646 2.973(6) yes
K O21 17_446 2.973(6) yes
N1 O11 . 1.266(8) yes
N1 O12 . 1.264(8) yes
N1 O13 . 1.217(8) yes
N2 O21 . 1.234(7) yes
N2 O21 18_645 1.234(7) yes
N2 O22 . 1.275(5) yes
