#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/35/2003541.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_2003541
loop_
_publ_author_name
'Guillou, N.'
'Louër, M.'
'Auffrédic, J. P.'
'Louër, D.'
_publ_section_title
;
 Two Polymorphic Forms of Ceric Potassium Nitrate, K₂Ce(NO₃)₆
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1029
_journal_page_last               1032
_journal_paper_doi               10.1107/S0108270194014927
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'see text'
_chemical_formula_moiety         'K2 Ce (N O3 )6'
_chemical_formula_sum            'Ce K2 N6 O18'
_chemical_formula_weight         590.3
_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           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 91.547(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.707(4)
_cell_length_b                   6.6858(6)
_cell_length_c                   8.2535(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     700.9(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1866
_diffrn_reflns_theta_max         27
_diffrn_standards_decay_%        -2.9
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.0
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.798
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.6
_refine_diff_density_min         -1.8
_refine_ls_extinction_coef       1.9E-7
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   2.2
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1354
_refine_ls_R_factor_obs          0.042
_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         0.061
_reflns_number_observed          1354
_reflns_number_total             1530
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            du1103.cif
_cod_data_source_block           II
_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        700.95(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003541
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Ce .500 .500 .500 1.164(8)
K .1602(1) .2758(2) .5417(2) 2.96(2)
N1 .6819(3) .2328(6) .4627(5) 1.76(7)
O11 .6196(3) .2162(5) .5766(4) 2.11(6)
O12 .6696(3) .3876(5) .3735(4) 1.97(6)
O13 .7496(3) .1095(6) .4363(6) 2.97(8)
N2 .3872(3) .2195(6) .2832(5) 1.52(6)
O21 .4848(3) .2061(5) .3142(4) 2.02(6)
O22 .3412(3) .3647(5) .3570(4) 2.02(6)
O23 .3394(3) .1075(5) .1948(5) 2.43(7)
N3 .4504(3) .2546(6) .7834(5) 1.90(7)
O31 .4072(3) .2222(5) .6448(4) 2.07(6)
O32 .5048(3) .4140(5) .7960(4) 2.27(7)
O33 .4418(3) .1398(5) .8968(5) 2.75(7)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O11 N1 O12 115.8(4) yes
O11 N1 O13 122.7(4) yes
O12 N1 O13 121.4(4) yes
O21 N2 O22 114.3(4) yes
O21 N2 O23 123.9(4) yes
O22 N2 O23 121.8(4) yes
O31 N3 O32 115.8(4) yes
O31 N3 O33 122.5(4) yes
O32 N3 O33 121.6(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 1_555 2.501(4) yes
Ce O11 3_666 2.501(4) yes
Ce O12 1_555 2.535(4) yes
Ce O12 3_666 2.535(4) yes
Ce O21 1_555 2.497(4) yes
Ce O21 3_666 2.497(4) yes
Ce O22 1_555 2.481(4) yes
Ce O22 3_666 2.481(4) yes
Ce O31 1_555 2.518(4) yes
Ce O31 3_666 2.518(4) yes
Ce O32 1_555 2.509(4) yes
Ce O32 3_666 2.509(4) yes
K O12 3_666 3.186(4) yes
K O12 2_455 2.948(4) yes
K O13 3_656 2.824(4) yes
K O21 2_455 3.211(4) yes
K O22 . 2.856(4) yes
K O23 4_555 2.954(4) yes
K O31 . 3.250(4) yes
K O32 2_454 3.067(4) yes
K O33 2_454 3.045(5) yes
K O33 4_556 2.809(4) yes
N1 O11 . 1.250(6) yes
N1 O12 . 1.277(5) yes
N1 O13 . 1.216(5) yes
N2 O21 . 1.263(5) yes
N2 O22 . 1.294(5) yes
N2 O23 . 1.199(6) yes
N3 O31 . 1.274(6) yes
N3 O32 . 1.273(5) yes
N3 O33 . 1.218(6) yes
