#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/4/4000024.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4000024 _space_group_IT_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _[local]_cod_cif_authors_sg_H-M 'R -3' loop_ _publ_author_name 'Ranbo Yu' 'Dan Wang' 'Nobuhiro Kumada' 'Nobukazu Kinomura' _journal_name_full 'Chemistry of Materials' _journal_year 2000 _journal_volume 12 _journal_issue 12 _journal_page_first 3527 _journal_page_last 3529 _publ_section_title ;Novel Open-Framework Material: Cerium Oxyfluoride with CeO~6~F~2~ Dodecahedron ; _chemical_formula_sum 'Ce9 F18 H67.5 N10.5 O27' _[local]_cod_chemical_formula_sum_orig 'H67.50 Ce9 F18 N10.50 O27 ' _chemical_formula_moiety 'H67.50 Ce9 F18 N10.50 O27 ' _chemical_formula_weight 2250.14 _chemical_melting_point ? _symmetry_cell_setting trigonal loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-y,x-y,z' '-x+y,-x,z' '-x,-y,-z' 'y,-x+y,-z' 'x-y,x,-z' '2/3+x,1/3+y,1/3+z' '2/3-y,1/3+x-y,1/3+z' '2/3-x+y,1/3-x,1/3+z' '2/3-x,1/3-y,1/3-z' '2/3+y,1/3-x+y,1/3-z' '2/3+x-y,1/3+x,1/3-z' '1/3+x,2/3+y,2/3+z' '1/3-y,2/3+x-y,2/3+z' '1/3-x+y,2/3-x,2/3+z' '1/3-x,2/3-y,2/3-z' '1/3+y,2/3-x+y,2/3-z' '1/3+x-y,2/3+x,2/3-z' _cell_length_a 15.252(8) _cell_length_b 15.2516 _cell_length_c 10.749(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2165(1) _cell_formula_units_Z 2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 11.5 _cell_measurement_theta_max 15.0 _cell_measurement_temperature 296.2 _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.120 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.120 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 3.451 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 9.414 _exptl_absorpt_correction_type none _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_reflns_number 4257 _diffrn_reflns_av_R_equivalents 0.047 _diffrn_reflns_theta_max 44.96 _diffrn_measured_fraction_theta_max 0.9997 _diffrn_reflns_theta_full 44.96 _diffrn_measured_fraction_theta_full 0.9997 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 21 _diffrn_standards_number 3 _diffrn_standards_interval_count 500 _diffrn_standards_decay_% 2.10 _reflns_number_total 3971 _reflns_number_gt 2466 ##_reflns_threshold_expression F^2^>3.0エs(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0446 _refine_ls_wR_factor_ref 0.0509 _refine_ls_hydrogen_treatment ? _refine_ls_number_reflns 2466 _refine_ls_number_parameters 67 _refine_ls_goodness_of_fit_ref 1.900 _refine_ls_weighting_scheme calc ##_refine_ls_weighting_details ## 'w = 1/[エs^2^(Fo) + 0.00004|Fo|^2^]' _refine_ls_shift/su_max 0.9595 _refine_diff_density_max 0.82 _refine_diff_density_min -0.33 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Ce' 'Ce' -0.249 2.633 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'F' 'F' 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ce(1) Ce 0.60948(3) 0.46401(3) 0.99860(3) 0.01169(6) Uani 1.00 d . . . F(1) F 0.7138(3) 0.6142(3) 1.0646(4) 0.0185(9) Uani 1.00 d . . . F(2) F 0.6102(3) 0.4527(3) 1.1997(4) 0.0205(9) Uani 1.00 d . . . O(1) O 0.5490(3) 0.5711(3) 0.9285(4) 0.0083(7) Uani 1.00 d . . . O(2) O 0.7521(4) 0.4555(4) 1.0387(5) 0.020(1) Uani 1.00 d . . . O(3) O 0.5031(4) 0.3771(3) 0.8363(4) 0.0173(9) Uani 1.00 d . . . N(1) N 0.7497(5) 0.6402(5) 1.3246(6) 0.025(2) Uani 1.00 d . . . N(2) N 1.0000 0.0000 1.0000 0.030(2) Uani 1.00 d SP . . _cod_database_code 4000024