#------------------------------------------------------------------------------ #$Date: 2020-06-04 04:46:27 +0300 (Thu, 04 Jun 2020) $ #$Revision: 252629 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/06/7240614.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_7240614 loop_ _publ_author_name 'Gugin, Nikita' 'Presypkina, Eugenia V.' 'Virovets, Alexander Viktorovich' 'Davydova, Elena I.' 'Timoshkin, Alexey Y.' _publ_section_title ; Structural Variety of Aluminium and Gallium Coordination Polymers Based on Bis-pyridylethylene: From Molecular Complexes to Ionic Networks ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D0CE00541J _journal_year 2020 _chemical_formula_moiety 'C12 H10 Al2 Br6 N2' _chemical_formula_sum 'C12 H10 Al2 Br6 N2' _chemical_formula_weight 715.64 _chemical_properties_physical Air-sensitive,Moisture-sensitive _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _audit_creation_date 2015-08-25 _audit_creation_method ; Olex2 1.2-alpha (compiled 2015.08.17 svn.r3210 for OlexSys, GUI svn.r5083) ; _audit_update_record ; 2020-02-17 deposited with the CCDC. 2020-06-03 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 96.550(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 6.60794(17) _cell_length_b 8.51954(13) _cell_length_c 18.0260(3) _cell_measurement_reflns_used 8591 _cell_measurement_temperature 123.00(14) _cell_measurement_theta_max 66.4470 _cell_measurement_theta_min 4.8870 _cell_volume 1008.18(3) _computing_cell_refinement 'CrysAlisPro 1.171.38.37b (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.38.37b (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.37b (Rigaku OD, 2015)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 123.00(14) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 5.2548 _diffrn_detector_type AtlasS2 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w 15.00 118.00 1.00 1.00 -- 41.78 38.00 -90.00 103 2 \w -32.00 71.00 1.00 1.00 -- 41.78 -57.00 90.00 103 3 \w 4.00 178.00 1.00 5.00 -- 93.50 0.00 30.00 174 4 \w 63.00 168.00 1.00 5.00 -- 93.50 61.00-120.00 105 5 \w 19.00 77.00 1.00 5.00 -- 93.50 -45.00 0.00 58 6 \w 19.00 77.00 1.00 5.00 -- 93.50 -45.00-120.00 58 7 \w 9.00 133.00 1.00 5.00 -- 93.50 -92.00-158.48 124 8 \w 9.00 83.00 1.00 5.00 -- 93.50 -94.00 0.00 74 9 \w 8.00 132.00 1.00 5.00 -- 93.50 -91.00 39.55 124 10 \w 8.00 120.00 1.00 1.00 -- 41.78 77.00 30.00 112 11 \w 12.00 116.00 1.00 1.00 -- 41.78 57.00 150.00 104 12 \w 63.00 171.00 1.00 5.00 -- 93.50 30.00 150.00 108 13 \w 63.00 168.00 1.00 5.00 -- 93.50 61.00 60.00 105 14 \w 63.00 168.00 1.00 5.00 -- 93.50 61.00-180.00 105 15 \w 60.00 172.00 1.00 5.00 -- 93.50 77.00 -90.00 112 16 \w 60.00 172.00 1.00 5.00 -- 93.50 77.00 -30.00 112 17 \w 16.00 69.00 1.00 5.00 -- 93.50 -30.00-180.00 53 18 \w -99.00 -18.00 1.00 1.00 -- -41.78 125.00 -90.00 81 19 \w 8.00 120.00 1.00 1.00 -- 41.78 77.00 -60.00 112 20 \w 63.00 168.00 1.00 5.00 -- 93.50 61.00 30.00 105 21 \w 19.00 77.00 1.00 5.00 -- 93.50 -45.00 60.00 58 22 \w 63.00 168.00 1.00 5.00 -- 93.50 61.00-150.00 105 23 \w 63.00 88.00 1.00 5.00 -- 93.50 61.00 150.00 25 24 \w 60.00 172.00 1.00 5.00 -- 93.50 77.00 90.00 112 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Xcalibur, AtlasS2, Gemini ultra' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0143767000 _diffrn_orient_matrix_UB_12 -0.1215576000 _diffrn_orient_matrix_UB_13 0.0636530000 _diffrn_orient_matrix_UB_21 -0.0136203000 _diffrn_orient_matrix_UB_22 0.1330677000 _diffrn_orient_matrix_UB_23 0.0570514000 _diffrn_orient_matrix_UB_31 -0.2339004000 _diffrn_orient_matrix_UB_32 -0.0152549000 _diffrn_orient_matrix_UB_33 -0.0093737000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0337 _diffrn_reflns_av_unetI/netI 0.0171 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 14479 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 66.607 _diffrn_reflns_theta_max 66.607 _diffrn_reflns_theta_min 4.939 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance Ultra (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 15.210 _exptl_absorpt_correction_T_max 0.480 _exptl_absorpt_correction_T_min 0.271 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.37b (Rigaku Oxford Diffraction, 2015) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 2.357 _exptl_crystal_description block _exptl_crystal_F_000 664 _exptl_crystal_recrystallization_method Sublimation _exptl_crystal_size_max 0.257 _exptl_crystal_size_mid 0.213 _exptl_crystal_size_min 0.158 _refine_diff_density_max 0.305 _refine_diff_density_min -0.346 _refine_diff_density_rms 0.075 _refine_ls_extinction_coef 0.00076(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014' _refine_ls_goodness_of_fit_ref 1.119 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 101 _refine_ls_number_reflns 1773 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.119 _refine_ls_R_factor_all 0.0188 _refine_ls_R_factor_gt 0.0174 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0146P)^2^+0.8272P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0380 _refine_ls_wR_factor_ref 0.0386 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1697 _reflns_number_total 1773 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0ce00541j2.cif _cod_data_source_block eid9_abs _cod_original_cell_volume 1008.18(4) _cod_database_code 7240614 _chemical_oxdiff_formula 'C12 H10 N2 Al2 Br6' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _reflns_odcompleteness_completeness 98.96 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2.a Aromatic/amide H refined with riding coordinates: C2(H2), C1(H1), C4(H4), C6(H6), C5(H5) ; _shelx_res_file ; eid9_abs.res created by SHELXL-2014/7 TITL eid9_abs_a.res in P2(1)/c CELL 1.54184 6.607938 8.519543 18.025994 90 96.55 90 ZERR 2 0.000168 0.00013 0.00033 0 0.002 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Al Br N UNIT 24 20 4 12 4 L.S. 10 PLAN -20 BOND $H CONF fmap 2 acta REM REM REM WGHT 0.014600 0.827200 EXTI 0.000760 FVAR 0.36846 BR1 4 0.460533 -0.307733 0.195969 11.00000 0.02314 0.01990 = 0.02459 0.00597 -0.00151 0.00335 BR2 4 -0.021237 -0.210448 0.072321 11.00000 0.01765 0.02634 = 0.01951 -0.00020 -0.00185 -0.00376 BR3 4 0.050456 -0.044539 0.267844 11.00000 0.04504 0.01885 = 0.02814 -0.00476 0.02509 -0.00760 AL1 3 0.208214 -0.130183 0.170165 11.00000 0.01610 0.01178 = 0.01249 0.00017 0.00327 -0.00135 N1 5 0.333724 0.053153 0.130404 11.00000 0.01606 0.01291 = 0.01177 -0.00068 0.00199 -0.00176 C2 1 0.301155 0.321171 0.091277 11.00000 0.02033 0.01347 = 0.01422 -0.00075 0.00423 0.00071 AFIX 43 H2 2 0.227981 0.414585 0.089757 11.00000 -1.20000 AFIX 0 C1 1 0.231793 0.191553 0.126099 11.00000 0.01742 0.01696 = 0.01433 -0.00298 0.00566 -0.00016 AFIX 43 H1 2 0.110555 0.199059 0.147481 11.00000 -1.20000 AFIX 0 C3 1 0.481706 0.312142 0.058216 11.00000 0.01758 0.01767 = 0.01279 -0.00221 0.00164 -0.00448 C4 1 0.592107 0.171552 0.066797 11.00000 0.01750 0.02025 = 0.02370 0.00184 0.00828 0.00164 AFIX 43 H4 2 0.717877 0.163095 0.048651 11.00000 -1.20000 AFIX 0 C6 1 0.556700 0.440427 0.014263 11.00000 0.01810 0.01836 = 0.01841 -0.00099 0.00688 -0.00438 AFIX 43 H6 2 0.692893 0.438173 0.005798 11.00000 -1.20000 AFIX 0 C5 1 0.513541 0.045996 0.102213 11.00000 0.01833 0.01646 = 0.02012 -0.00005 0.00604 0.00125 AFIX 43 H5 2 0.587409 -0.047095 0.106815 11.00000 -1.20000 AFIX 0 HKLF 4 REM eid9_abs_a.res in P2(1)/c REM R1 = 0.0174 for 1697 Fo > 4sig(Fo) and 0.0188 for all 1773 data REM 101 parameters refined using 0 restraints END WGHT 0.0146 0.8272 REM Highest difference peak 0.305, deepest hole -0.346, 1-sigma level 0.075 Q1 1 0.5109 0.3582 0.0367 11.00000 0.05 0.31 Q2 1 0.2686 0.2546 0.0996 11.00000 0.05 0.30 Q3 1 0.3065 0.1207 0.1381 11.00000 0.05 0.28 Q4 1 0.1471 -0.1650 0.0493 11.00000 0.05 0.27 Q5 1 0.3950 0.3137 0.0731 11.00000 0.05 0.27 Q6 1 0.2921 0.2668 0.1285 11.00000 0.05 0.27 Q7 1 0.5297 0.2488 0.0620 11.00000 0.05 0.26 Q8 1 0.1157 0.0123 0.3401 11.00000 0.05 0.26 Q9 1 0.3082 -0.0035 0.1550 11.00000 0.05 0.25 Q10 1 0.4190 -0.2392 0.2256 11.00000 0.05 0.25 Q11 1 0.2345 -0.0939 0.0107 11.00000 0.05 0.24 Q12 1 0.5716 -0.1984 0.1739 11.00000 0.05 0.24 Q13 1 0.1476 -0.0992 0.2559 11.00000 0.05 0.23 Q14 1 -0.0346 -0.0615 0.2331 11.00000 0.05 0.23 Q15 1 0.0608 -0.2648 0.0482 11.00000 0.05 0.23 Q16 1 0.3926 -0.2247 0.1298 11.00000 0.05 0.23 Q17 1 0.1232 -0.1222 0.2391 11.00000 0.05 0.21 Q18 1 -0.2253 -0.0176 0.1889 11.00000 0.05 0.21 Q19 1 0.4166 -0.3541 0.1222 11.00000 0.05 0.21 Q20 1 0.5453 0.1100 0.0758 11.00000 0.05 0.20 ; _shelx_res_checksum 73781 _shelx_shelxl_version_number 2014/7 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling - B-factor correction ; _oxdiff_exptl_absorpt_empirical_full_max 1.369 _oxdiff_exptl_absorpt_empirical_full_min 0.787 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Br1 Br 0.46053(4) -0.30773(3) 0.19597(2) 0.02287(9) Uani 1 1 d . . . . . Br2 Br -0.02124(4) -0.21045(3) 0.07232(2) 0.02147(9) Uani 1 1 d . . . . . Br3 Br 0.05046(5) -0.04454(3) 0.26784(2) 0.02906(10) Uani 1 1 d . . . . . Al1 Al 0.20821(11) -0.13018(7) 0.17016(3) 0.01333(15) Uani 1 1 d . . . . . N1 N 0.3337(3) 0.0532(2) 0.13040(9) 0.0135(4) Uani 1 1 d . . . . . C2 C 0.3012(4) 0.3212(3) 0.09128(12) 0.0158(5) Uani 1 1 d . . . . . H2 H 0.2280 0.4146 0.0898 0.019 Uiso 1 1 calc R . . . . C1 C 0.2318(4) 0.1916(3) 0.12610(12) 0.0159(5) Uani 1 1 d . . . . . H1 H 0.1106 0.1991 0.1475 0.019 Uiso 1 1 calc R . . . . C3 C 0.4817(4) 0.3121(3) 0.05822(12) 0.0160(5) Uani 1 1 d . . . . . C4 C 0.5921(4) 0.1716(3) 0.06680(13) 0.0200(5) Uani 1 1 d . . . . . H4 H 0.7179 0.1631 0.0487 0.024 Uiso 1 1 calc R . . . . C6 C 0.5567(4) 0.4404(3) 0.01426(12) 0.0179(5) Uani 1 1 d . . . . . H6 H 0.6929 0.4382 0.0058 0.022 Uiso 1 1 calc R . . . . C5 C 0.5135(4) 0.0460(3) 0.10221(12) 0.0180(5) Uani 1 1 d . . . . . H5 H 0.5874 -0.0471 0.1068 0.022 Uiso 1 1 calc R . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Br1 0.02314(16) 0.01990(13) 0.02459(14) 0.00597(9) -0.00151(10) 0.00335(10) Br2 0.01765(16) 0.02634(14) 0.01951(13) -0.00020(9) -0.00185(10) -0.00376(10) Br3 0.0450(2) 0.01885(14) 0.02814(14) -0.00476(10) 0.02509(12) -0.00760(11) Al1 0.0161(4) 0.0118(3) 0.0125(3) 0.0002(2) 0.0033(2) -0.0014(3) N1 0.0161(11) 0.0129(9) 0.0118(8) -0.0007(7) 0.0020(7) -0.0018(7) C2 0.0203(14) 0.0135(10) 0.0142(10) -0.0007(8) 0.0042(9) 0.0007(9) C1 0.0174(13) 0.0170(11) 0.0143(10) -0.0030(8) 0.0057(9) -0.0002(9) C3 0.0176(13) 0.0177(11) 0.0128(10) -0.0022(8) 0.0016(9) -0.0045(9) C4 0.0175(14) 0.0203(11) 0.0237(11) 0.0018(9) 0.0083(10) 0.0016(9) C6 0.0181(13) 0.0184(11) 0.0184(10) -0.0010(9) 0.0069(9) -0.0044(9) C5 0.0183(13) 0.0165(11) 0.0201(11) 0.0000(9) 0.0060(9) 0.0013(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -3 1 -8 0.0614 0 -5 -3 0.1120 1 5 3 0.0762 4 0 -1 0.1151 -4 1 1 0.0970 0 -4 8 0.1000 4 -1 2 0.1074 0 -2 11 0.0951 4 -1 5 0.1006 -4 -1 -4 0.0889 -1 -2 -10 0.0679 -3 2 9 0.1074 -4 -3 2 0.1228 0 -5 4 0.1018 0 0 12 0.0775 4 0 3 0.0982 2 2 9 0.0827 1 -3 -9 0.1054 -1 5 3 0.0844 1 2 -11 0.1363 -2 4 -7 0.0762 -1 2 -10 0.0871 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_3 _geom_angle_publ_flag Br1 Al1 Br2 111.47(3) . . ? Br1 Al1 Br3 116.71(3) . . ? Br3 Al1 Br2 111.77(3) . . ? N1 Al1 Br1 106.14(7) . . ? N1 Al1 Br2 103.20(6) . . ? N1 Al1 Br3 106.33(6) . . ? C1 N1 Al1 119.34(16) . . ? C5 N1 Al1 122.35(15) . . ? C5 N1 C1 118.17(19) . . ? C1 C2 H2 120.1 . . ? C1 C2 C3 119.8(2) . . ? C3 C2 H2 120.1 . . ? N1 C1 C2 122.4(2) . . ? N1 C1 H1 118.8 . . ? C2 C1 H1 118.8 . . ? C2 C3 C4 117.4(2) . . ? C2 C3 C6 123.2(2) . . ? C4 C3 C6 119.5(2) . . ? C3 C4 H4 120.1 . . ? C5 C4 C3 119.7(2) . . ? C5 C4 H4 120.1 . . ? C3 C6 H6 117.7 . . ? C6 C6 C3 124.5(3) 3_665 . ? C6 C6 H6 117.7 3_665 . ? N1 C5 C4 122.4(2) . . ? N1 C5 H5 118.8 . . ? C4 C5 H5 118.8 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Br1 Al1 2.2600(7) . ? Br2 Al1 2.2950(7) . ? Br3 Al1 2.2667(7) . ? Al1 N1 1.9434(19) . ? N1 C1 1.356(3) . ? N1 C5 1.346(3) . ? C2 H2 0.9300 . ? C2 C1 1.374(3) . ? C2 C3 1.395(3) . ? C1 H1 0.9300 . ? C3 C4 1.402(3) . ? C3 C6 1.469(3) . ? C4 H4 0.9300 . ? C4 C5 1.377(3) . ? C6 C6 1.330(5) 3_665 ? C6 H6 0.9300 . ? C5 H5 0.9300 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Al1 N1 C1 C2 -172.76(17) . . . . ? Al1 N1 C5 C4 172.85(18) . . . . ? C2 C3 C4 C5 4.5(3) . . . . ? C2 C3 C6 C6 -17.3(4) . . . 3_665 ? C1 N1 C5 C4 -2.7(3) . . . . ? C1 C2 C3 C4 -4.3(3) . . . . ? C1 C2 C3 C6 174.4(2) . . . . ? C3 C2 C1 N1 0.6(3) . . . . ? C3 C4 C5 N1 -1.0(4) . . . . ? C4 C3 C6 C6 161.3(3) . . . 3_665 ? C6 C3 C4 C5 -174.2(2) . . . . ? C5 N1 C1 C2 3.0(3) . . . . ? loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z -3.0000 1.0000 -8.0000 -0.6739 -0.2825 0.7614 -0.0000 -5.0000 -2.9999 0.4168 -0.8365 0.1044 1.0000 5.0000 2.9999 -0.4025 0.8229 -0.3383 4.0000 -0.0000 -0.9999 -0.0061 -0.1115 -0.9262 -4.0000 1.0000 0.9999 -0.1154 0.2446 0.9110 -0.0000 -4.0000 8.0000 0.9954 -0.0759 -0.0140 4.0000 -1.0000 2.0001 0.3064 -0.0734 -0.9391 -0.0000 -2.0000 10.9999 0.9433 0.3614 -0.0726 4.0000 -1.0000 5.0001 0.4973 0.0977 -0.9672 -4.0000 -1.0000 -4.0000 -0.1906 -0.3068 0.9883 -1.0000 -2.0000 -9.9999 -0.4078 -0.8230 0.3581 -3.0000 2.0000 8.9998 0.2866 0.8205 0.5868 -4.0000 -3.0000 2.0000 0.4345 -0.2306 0.9626 -0.0000 -5.0000 4.0001 0.8624 -0.4371 0.0388 0.0000 0.0000 11.9999 0.7638 0.6846 -0.1125 4.0000 -0.0000 3.0001 0.2485 0.1167 -0.9637 2.0000 2.0000 8.9999 0.3585 0.7524 -0.5827 1.0000 -3.0000 -8.9998 -0.1938 -0.9263 -0.1038 -1.0000 5.0000 2.9998 -0.4312 0.8501 0.1295 1.0000 2.0000 -10.9999 -0.9289 -0.3751 -0.1613 -2.0000 4.0000 -7.0001 -0.9606 0.1601 0.4724 -1.0000 2.0000 -10.0000 -0.8940 -0.2908 0.2971