#------------------------------------------------------------------------------ #$Date: 2015-04-02 12:22:18 +0100 (Thu, 02 Apr 2015) $ #$Revision: 134621 $ #$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.' '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 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 \q/2\q _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/\s^2^(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) _[local]_cod_data_source_file du1103.cif _[local]_cod_data_source_block II _[local]_cod_cif_authors_sg_H-M 'P 21/n' _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_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