#------------------------------------------------------------------------------ #$Date: 2025-07-01 15:59:16 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1333 $ #$URL: svn://localhost/testcod/cif/4/30/00/4300029.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_4300029 loop_ _publ_author_name 'Wandner, Derk' 'Link, Pascal' 'Heyer, Oliver' 'Mydosh, John' 'Ahmida, Mahmoud A.' 'Abd-Elmeguid, Mohsen M.' 'Speldrich, Manfred' 'Lueken, Heiko' 'Ruschewitz, Uwe' _publ_section_title ; Correction to Structural Phase Transitions in EuC2 ; _journal_issue 6 _journal_name_full 'Inorganic Chemistry' _journal_page_first 2703 _journal_page_last 2703 _journal_paper_doi 10.1021/ic200013z _journal_volume 50 _journal_year 2011 _chemical_formula_sum 'C2 Eu' _chemical_formula_weight 175.98 _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1' _audit_creation_date 2010-11-19T14:31 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2010-11-19T14:31 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 106.9183(16) _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 7.00746(20) _cell_length_b 4.40984(13) _cell_length_c 7.59103(22) _cell_measurement_temperature 298 _cell_volume 224.424(11) _computing_structure_refinement GSAS _diffrn_ambient_temperature 298 _diffrn_radiation_polarisn_ratio 0.95 _diffrn_radiation_probe x-ray _diffrn_radiation_wavelength 0.499604 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 1.00000 _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 No correction is applied. ; _pd_block_id 2010-11-19T14:31|EUC2_298|EuC2_298|B2_(Hasylab) _pd_calc_method 'Rietveld Refinement' _pd_instr_location ' ?' _pd_phase_name EuC2 _pd_proc_info_datetime 2010-11-19T14:31:14 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; GSAS Background function number 7 with 20 terms. Linear interpolation 1: 10285.3 2: 12534.8 3: 8883.55 4: 5980.21 5: 7515.49 6: 6503.58 7: 8289.59 8: 5454.85 9: 4696.41 10: 5911.57 11: 5528.51 12: 4981.03 13: 4133.32 14: 4068.63 15: 4134.37 16: 3904.88 17: 3823.51 18: 3356.02 19: 3181.04 20: 3237.14 ; _pd_proc_ls_peak_cutoff 0.00100 _pd_proc_ls_profile_function ; CW Profile function number 3 with 19 terms Pseudovoigt profile coefficients as parameterized in P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994). J. Appl. Cryst.,27,892-900. #1(GU) = 0.000 #2(GV) = 0.000 #3(GW) = 9.520 #4(GP) = 0.000 #5(LX) = 0.000 #6(LY) = 16.941 #7(S/L) = 0.0005 #8(H/L) = 0.0005 #9(trns) = 0.00 #10(shft)= 0.0000 #11(stec)= 0.00 #12(ptec)= 0.00 #13(sfec)= 0.00 #14(L11) = 0.000 #15(L22) = 0.000 #16(L33) = 0.000 #17(L12) = 0.000 #18(L13) = 0.000 #19(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 1.0 0.0 ; _pd_proc_ls_prof_R_factor 0.0513 _pd_proc_ls_prof_wR_expected 0.0110 _pd_proc_ls_prof_wR_factor 0.0644 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 5.86 _refine_ls_matrix_type full _refine_ls_number_parameters 32 _refine_ls_number_restraints 1 _refine_ls_R_Fsqd_factor 0.09389 _refine_ls_shift/su_max 0.05 _refine_ls_shift/su_mean 0.01 _reflns_d_resolution_high 0.830 _reflns_d_resolution_low 3.684 _reflns_limit_h_max 8 _reflns_limit_h_min 0 _reflns_limit_k_max 5 _reflns_limit_k_min 0 _reflns_limit_l_max 8 _reflns_limit_l_min -9 _reflns_number_total 204 _cod_data_source_file ic200013z_si_001.cif _cod_data_source_block EUC2_298_publ _cod_original_cell_volume 224.424(15) _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 4300029 _gsas_exptl_extinct_corr_t_min 1.00000 _gsas_exptl_extinct_corr_t_max 1.00000 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z+1/2 -1 -x,-y,-z -2 +x,-y,+z+1/2 101 +x+1/2,+y+1/2,+z 102 -x+1/2,+y+1/2,-z+1/2 -101 -x+1/2,-y+1/2,-z -102 +x+1/2,-y+1/2,+z+1/2 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Eu Eu 0.0 0.18282(19) 0.25 1.0 Uiso 0.01097 4 C C 0.2826(13) 0.1507(14) 0.0541(9) 1.0 Uiso 0.01097 8 loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source Eu 4.0 -7.718 11.276 24.6274 2.38790 19.0886 0.19420 13.7603 13.7546 2.92270 123.174 2.57450 International_Tables_Vol_C C 8.0 0.017 0.009 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500 51.6512 0.21560 International_Tables_Vol_C loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C Eu C 174.21(26) 1_555 . 2_555 N C Eu C 88.67(26) 1_555 . -1_555 N C Eu C 88.45(21) 1_555 . -2_446 N C Eu C 91.91(26) 1_555 . 101_445 N C Eu C 96.74(16) 1_555 . 101_455 N C Eu C 83.48(15) 1_555 . 102_545 N C Eu C 87.64(25) 1_555 . 102_555 N C Eu C 88.45(21) 2_555 . -1_555 N C Eu C 88.67(26) 2_555 . -2_446 N C Eu C 83.48(15) 2_555 . 101_445 N C Eu C 87.64(25) 2_555 . 101_455 N C Eu C 91.91(26) 2_555 . 102_545 N C Eu C 96.74(16) 2_555 . 102_555 N C Eu C 120.38(11) -1_555 . -2_446 N C Eu C 23.36(4) -1_555 . 101_445 N C Eu C 79.06(24) -1_555 . 101_455 N C Eu C 97.35(8) -1_555 . 102_545 N C Eu C 160.10(16) -1_555 . 102_555 N C Eu C 97.35(8) -2_446 . 101_445 N C Eu C 160.10(16) -2_446 . 101_455 N C Eu C 23.36(4) -2_446 . 102_545 N C Eu C 79.06(24) -2_446 . 102_555 N C Eu C 101.64(24) 101_445 . 101_455 N C Eu C 74.75(12) 101_445 . 102_545 N C Eu C 176.39(17) 101_445 . 102_555 N C Eu C 176.39(17) 101_455 . 102_545 N C Eu C 82.0(4) 101_455 . 102_555 N C Eu C 101.64(24) 102_545 . 102_555 N Eu C Eu 91.33(26) 1_555 . -1_555 N Eu C Eu 96.74(16) 1_555 . 101_545 N Eu C Eu 91.91(26) 1_555 . 101_555 N Eu C C 98.0(9) 1_555 . -101_445 N Eu C Eu 100.94(24) -1_555 . 101_545 N Eu C Eu 156.64(4) -1_555 . 101_555 N Eu C C 78.0(9) -1_555 . -101_445 N Eu C Eu 101.64(24) 101_545 . 101_555 N Eu C C 165.2(10) 101_545 . -101_445 N Eu C C 78.6(9) 101_555 . -101_445 N loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Eu Eu 4.40984(13) . 1_545 N Eu Eu 4.40984(13) . 1_565 N Eu Eu 4.1238(7) . -1_555 N Eu Eu 4.1238(7) . -1_556 N Eu Eu 4.13978(9) . 101_445 N Eu Eu 4.13978(9) . 101_455 N Eu Eu 4.13978(9) . 101_545 N Eu Eu 4.13978(9) . 101_555 N Eu Eu 4.39241(26) . -101_345 N Eu Eu 4.39241(26) . -101_446 N Eu C 2.805(9) . 1_555 N Eu C 2.805(9) . 2_555 N Eu C 2.959(9) . -1_555 N Eu C 2.959(9) . -2_555 N Eu C 2.953(9) . 101_445 N Eu C 2.7332(25) . 101_455 N Eu C 2.953(9) . 102_545 N Eu C 2.7332(25) . 102_555 N Eu C 3.199(8) . -101_445 N Eu C 3.199(8) . -102_345 N C Eu 2.805(9) . 1_555 N C Eu 2.959(9) . -1_555 N C Eu 2.7332(25) . 101_545 N C Eu 2.953(9) . 101_555 N C Eu 3.199(8) . -101_445 N C C 1.1968(18) . -101_445 N