#------------------------------------------------------------------------------ #$Date: 2016-02-19 14:29:56 +0000 (Fri, 19 Feb 2016) $ #$Revision: 176759 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/35/2003540.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_2003540 loop_ _publ_author_name 'Guillou, N.' 'Lou\"er, M.' 'Auffr\'edic, J. P.' 'Lou\"er, D.' _publ_section_title ; Two Polymorphic Forms of Ceric Potassium Nitrate, K~2~Ce(NO~3~)~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 147 _symmetry_cell_setting hexagonal _symmetry_space_group_name_Hall '-P 3' _symmetry_space_group_name_H-M 'P -3' _atom_type_scat_source IntTabIV _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 3 _cell_length_a 13.5737(4) _cell_length_b 13.5737(4) _cell_length_c 6.6624(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293 _cell_measurement_theta_max 12 _cell_measurement_theta_min 9 _cell_volume 1063.06(7) _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method \q/2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.04 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 5201 _diffrn_reflns_theta_max 35 _diffrn_standards_decay_% 0 _diffrn_standards_interval_time 90 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 4.0 _exptl_absorpt_correction_T_max 0.9983 _exptl_absorpt_correction_T_min 0.6746 _exptl_absorpt_correction_type 'empirical (\y scan; North, Phillips & Mathew' _exptl_crystal_colour orange _exptl_crystal_density_diffrn 2.767 _exptl_crystal_description 'hexagonal plate' _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.05 _refine_diff_density_max 1.2 _refine_diff_density_min -1.3 _refine_ls_extinction_coef 7.4E-7 _refine_ls_extinction_method 'Stout & Jensen (1968)' _refine_ls_goodness_of_fit_obs 1.7 _refine_ls_number_parameters 124 _refine_ls_number_reflns 2748 _refine_ls_R_factor_obs 0.045 _refine_ls_shift/esd_max 0.38 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/\s^2^(F)' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.051 _reflns_number_observed 2748 _reflns_number_total 3148 _reflns_observed_criterion I>3\s(I) _cod_data_source_file du1103.cif _cod_data_source_block I _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 1063.06(6) _cod_database_code 2003540 loop_ _symmetry_equiv_pos_as_xyz x,y,z y,y-x,-z x-y,x,-z -x,-y,-z -y,-y+x,z -x+y,-x,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv Ce1 .000 .000 .000 1.367(3) Ce2 .3333 .6667 .51053(3) 1.339(2) K .00696(6) .32616(6) .2227(1) 3.40(1) N1 .1691(2) .1788(2) .2676(3) 1.87(3) O11 .1381(1) .0735(1) .2871(3) 2.16(3) O12 .1283(2) .2017(1) .1127(3) 2.27(3) O13 .2311(2) .2509(2) .3839(3) 2.97(4) N2 .5268(2) .7240(2) .7768(3) 2.02(3) O21 .4324(2) .6351(2) .8021(3) 2.27(3) O22 .5354(2) .7824(2) .6211(3) 2.48(4) O23 .6067(2) .7567(2) .8933(3) 2.82(4) N3 .3835(2) .5223(2) .2518(3) 2.23(4) O31 .2965(2) .5331(2) .2295(3) 2.43(3) O32 .4474(2) .5774(2) .4005(3) 2.58(4) O33 .4075(2) .4666(2) .1421(4) 3.73(4) 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 114.4(2) yes O11 N1 O13 123.4(2) yes O12 N1 O13 122.2(2) yes O21 N2 O22 116.0(2) yes O21 N2 O23 123.9(2) yes O22 N2 O23 120.1(2) yes O31 N3 O32 114.8(2) yes O31 N3 O33 124.0(2) yes O32 N3 O33 121.2(3) 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 Ce1 O11 1_555 2.510(2) yes Ce1 O11 4_555 2.510(2) yes Ce1 O11 5_555 2.510(2) yes Ce1 O11 2_555 2.510(2) yes Ce1 O11 6_555 2.510(2) yes Ce1 O11 3_555 2.510(2) yes Ce1 O12 1_555 2.515(2) yes Ce1 O12 4_555 2.515(2) yes Ce1 O12 5_555 2.515(2) yes Ce1 O12 2_555 2.515(2) yes Ce1 O12 6_555 2.515(2) yes Ce1 O12 3_555 2.515(2) yes Ce2 O21 1_555 2.518(2) yes Ce2 O21 5_665 2.518(2) yes Ce2 O21 6_565 2.518(2) yes Ce2 O22 1_555 2.495(2) yes Ce2 O22 5_665 2.495(2) yes Ce2 O22 6_565 2.495(2) yes Ce2 O31 1_555 2.477(2) yes Ce2 O31 5_665 2.477(2) yes Ce2 O31 6_565 2.477(2) yes Ce2 O32 1_555 2.506(3) yes Ce2 O32 5_665 2.506(3) yes Ce2 O32 6_565 2.506(3) yes K O11 5_555 3.178(2) yes K O12 . 2.981(3) yes K O12 3_555 3.235(2) yes K O13 3_556 2.864(2) yes K O22 2_456 2.873(2) yes K O23 2_456 3.120(3) yes K O23 6_564 2.765(2) yes K O32 6_565 2.917(2) yes K O33 3_555 2.986(2) yes N1 O11 . 1.278(3) yes N1 O12 . 1.281(3) yes N1 O13 . 1.201(3) yes N2 O21 . 1.257(2) yes N2 O22 . 1.275(3) yes N2 O23 . 1.222(3) yes N3 O31 . 1.269(3) yes N3 O32 . 1.283(3) yes N3 O33 . 1.207(4) yes