# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2012 data_global _journal_coden_Cambridge 1350 _publ_requested_journal CrystEngComm loop_ _publ_author_name 'Zhaojie Zhu' _publ_contact_author_name 'Zhaojie Zhu' _publ_contact_author_address ; ; _publ_contact_author_email tcy@fjirsm.ac.cn data_a1 _database_code_depnum_ccdc_archive 'CCDC 888898' #TrackingRef '- CaErAlO4.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Al Ca Er O4' _chemical_formula_weight 298.32 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'I 4/m m m' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-y, x, z' 'y, -x, z' '-x, y, -z' 'x, -y, -z' 'y, x, -z' '-y, -x, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' '-y+1/2, x+1/2, z+1/2' 'y+1/2, -x+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' 'y+1/2, x+1/2, -z+1/2' '-y+1/2, -x+1/2, -z+1/2' '-x, -y, -z' 'x, y, -z' 'y, -x, -z' '-y, x, -z' 'x, -y, z' '-x, y, z' '-y, -x, z' 'y, x, z' '-x+1/2, -y+1/2, -z+1/2' 'x+1/2, y+1/2, -z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' 'x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, z+1/2' '-y+1/2, -x+1/2, z+1/2' 'y+1/2, x+1/2, z+1/2' _cell_length_a 3.6420(3) _cell_length_b 3.6420(3) _cell_length_c 11.814(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 156.70(3) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 253 _cell_measurement_theta_min 3.4422 _cell_measurement_theta_max 40.4931 _exptl_crystal_description prism _exptl_crystal_colour brown _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 6.323 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 266 _exptl_absorpt_coefficient_mu 28.525 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.57961 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Xcalibur, Eos' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 16.2083 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 445 _diffrn_reflns_av_R_equivalents 0.0347 _diffrn_reflns_av_sigmaI/netI 0.0450 _diffrn_reflns_limit_h_min -3 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -4 _diffrn_reflns_limit_k_max 4 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 3.45 _diffrn_reflns_theta_max 40.59 _reflns_number_total 183 _reflns_number_gt 163 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0271P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens ? _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.110(8) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 183 _refine_ls_number_parameters 13 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0313 _refine_ls_R_factor_gt 0.0278 _refine_ls_wR_factor_ref 0.0611 _refine_ls_wR_factor_gt 0.0596 _refine_ls_goodness_of_fit_ref 1.093 _refine_ls_restrained_S_all 1.093 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Er Er 0.0000 0.0000 0.35840(5) 0.0048(2) Uani 0.50 8 d SP . . Ca Ca 0.0000 0.0000 0.35840(5) 0.0048(2) Uani 0.50 8 d SP . . Al Al 0.0000 0.0000 0.0000 0.0033(6) Uani 1 16 d S . . O1 O 0.0000 0.5000 0.0000 0.0073(11) Uani 1 8 d S . . O2 O 0.0000 0.0000 0.1689(6) 0.0160(15) Uani 1 8 d S . . 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 Er 0.0058(3) 0.0058(3) 0.0029(3) 0.000 0.000 0.000 Ca 0.0058(3) 0.0058(3) 0.0029(3) 0.000 0.000 0.000 Al 0.0010(8) 0.0010(8) 0.0077(14) 0.000 0.000 0.000 O1 0.006(2) 0.003(2) 0.013(3) 0.000 0.000 0.000 O2 0.022(2) 0.022(2) 0.005(2) 0.000 0.000 0.000 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Er O2 2.238(7) . ? Er O1 2.4727(4) 11 ? Er O1 2.4727(4) 9_545 ? Er O1 2.4727(4) 11_545 ? Er O1 2.4727(4) 9_445 ? Er O2 2.5954(10) 25_445 ? Er O2 2.5954(10) 25 ? Er O2 2.5954(10) 25_455 ? Er O2 2.5954(10) 25_545 ? Er Al 3.0709(4) 9 ? Er Al 3.0709(4) 9_445 ? Er Al 3.0709(4) 9_455 ? Al O1 1.82100(15) 3_655 ? Al O1 1.82100(15) . ? Al O1 1.82100(15) 3 ? Al O1 1.82100(15) 1_545 ? Al O2 1.996(7) 17 ? Al O2 1.996(7) . ? Al Er 3.0709(4) 9_444 ? Al Ca 3.0709(4) 25 ? Al Ca 3.0709(4) 9_444 ? Al Er 3.0709(4) 25 ? Al Er 3.0709(4) 9_554 ? Al Er 3.0709(4) 25_445 ? O1 Al 1.82100(15) 1_565 ? O1 Er 2.4727(4) 9_454 ? O1 Ca 2.4727(4) 25 ? O1 Ca 2.4727(4) 9_454 ? O1 Er 2.4727(4) 25 ? O1 Er 2.4727(4) 9_554 ? O1 Ca 2.4727(4) 9_554 ? O1 Ca 2.4727(4) 25_455 ? O1 Er 2.4727(4) 25_455 ? O2 Ca 2.5954(10) 25_445 ? O2 Er 2.5954(10) 25_445 ? O2 Ca 2.5954(10) 25 ? O2 Er 2.5954(10) 25 ? O2 Er 2.5954(10) 25_455 ? O2 Er 2.5954(10) 25_545 ? O2 Ca 2.5954(10) 25_545 ? O2 Ca 2.5954(10) 25_455 ? 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 O2 Er O1 132.571(11) . 11 ? O2 Er O1 132.571(11) . 9_545 ? O1 Er O1 62.764(12) 11 9_545 ? O2 Er O1 132.571(11) . 11_545 ? O1 Er O1 94.86(2) 11 11_545 ? O1 Er O1 62.764(12) 9_545 11_545 ? O2 Er O1 132.571(11) . 9_445 ? O1 Er O1 62.764(12) 11 9_445 ? O1 Er O1 94.86(2) 9_545 9_445 ? O1 Er O1 62.764(12) 11_545 9_445 ? O2 Er O2 82.86(16) . 25_445 ? O1 Er O2 126.93(13) 11 25_445 ? O1 Er O2 126.93(13) 9_545 25_445 ? O1 Er O2 64.37(13) 11_545 25_445 ? O1 Er O2 64.37(13) 9_445 25_445 ? O2 Er O2 82.86(17) . 25 ? O1 Er O2 64.37(13) 11 25 ? O1 Er O2 64.37(13) 9_545 25 ? O1 Er O2 126.93(13) 11_545 25 ? O1 Er O2 126.93(13) 9_445 25 ? O2 Er O2 165.7(3) 25_445 25 ? O2 Er O2 82.86(16) . 25_455 ? O1 Er O2 64.37(13) 11 25_455 ? O1 Er O2 126.93(13) 9_545 25_455 ? O1 Er O2 126.93(13) 11_545 25_455 ? O1 Er O2 64.37(13) 9_445 25_455 ? O2 Er O2 89.11(4) 25_445 25_455 ? O2 Er O2 89.11(4) 25 25_455 ? O2 Er O2 82.86(16) . 25_545 ? O1 Er O2 126.93(13) 11 25_545 ? O1 Er O2 64.37(13) 9_545 25_545 ? O1 Er O2 64.37(13) 11_545 25_545 ? O1 Er O2 126.93(13) 9_445 25_545 ? O2 Er O2 89.11(4) 25_445 25_545 ? O2 Er O2 89.11(4) 25 25_545 ? O2 Er O2 165.7(3) 25_455 25_545 ? O2 Er Al 123.006(10) . 9 ? O1 Er Al 36.369(5) 11 9 ? O1 Er Al 36.369(5) 9_545 9 ? O1 Er Al 93.910(17) 11_545 9 ? O1 Er Al 93.910(17) 9_445 9 ? O2 Er Al 154.14(17) 25_445 9 ? O2 Er Al 40.15(16) 25 9 ? O2 Er Al 93.88(9) 25_455 9 ? O2 Er Al 93.88(9) 25_545 9 ? O2 Er Al 123.006(10) . 9_445 ? O1 Er Al 93.910(17) 11 9_445 ? O1 Er Al 93.910(17) 9_545 9_445 ? O1 Er Al 36.369(5) 11_545 9_445 ? O1 Er Al 36.369(5) 9_445 9_445 ? O2 Er Al 40.15(16) 25_445 9_445 ? O2 Er Al 154.14(17) 25 9_445 ? O2 Er Al 93.88(9) 25_455 9_445 ? O2 Er Al 93.88(9) 25_545 9_445 ? Al Er Al 113.99(2) 9 9_445 ? O2 Er Al 123.006(10) . 9_455 ? O1 Er Al 36.369(5) 11 9_455 ? O1 Er Al 93.910(17) 9_545 9_455 ? O1 Er Al 93.910(17) 11_545 9_455 ? O1 Er Al 36.369(5) 9_445 9_455 ? O2 Er Al 93.88(9) 25_445 9_455 ? O2 Er Al 93.88(9) 25 9_455 ? O2 Er Al 40.15(16) 25_455 9_455 ? O2 Er Al 154.14(17) 25_545 9_455 ? Al Er Al 72.739(9) 9 9_455 ? Al Er Al 72.739(9) 9_445 9_455 ? O1 Al O1 90.0 3_655 . ? O1 Al O1 180.0 3_655 3 ? O1 Al O1 90.0 . 3 ? O1 Al O1 90.0 3_655 1_545 ? O1 Al O1 180.0 . 1_545 ? O1 Al O1 90.0 3 1_545 ? O1 Al O2 90.0 3_655 17 ? O1 Al O2 90.0 . 17 ? O1 Al O2 90.0 3 17 ? O1 Al O2 90.0 1_545 17 ? O1 Al O2 90.0 3_655 . ? O1 Al O2 90.0 . . ? O1 Al O2 90.0 3 . ? O1 Al O2 90.0 1_545 . ? O2 Al O2 180.0 17 . ? O1 Al Er 126.369(5) 3_655 9_444 ? O1 Al Er 126.369(5) . 9_444 ? O1 Al Er 53.631(5) 3 9_444 ? O1 Al Er 53.631(5) 1_545 9_444 ? O2 Al Er 56.994(10) 17 9_444 ? O2 Al Er 123.006(10) . 9_444 ? O1 Al Ca 53.631(5) 3_655 25 ? O1 Al Ca 53.631(5) . 25 ? O1 Al Ca 126.369(5) 3 25 ? O1 Al Ca 126.369(5) 1_545 25 ? O2 Al Ca 123.006(10) 17 25 ? O2 Al Ca 56.994(10) . 25 ? Er Al Ca 180.000(17) 9_444 25 ? O1 Al Ca 126.369(5) 3_655 9_444 ? O1 Al Ca 126.369(5) . 9_444 ? O1 Al Ca 53.631(5) 3 9_444 ? O1 Al Ca 53.631(5) 1_545 9_444 ? O2 Al Ca 56.994(10) 17 9_444 ? O2 Al Ca 123.006(10) . 9_444 ? Er Al Ca 0.000(17) 9_444 9_444 ? Ca Al Ca 180.000(17) 25 9_444 ? O1 Al Er 53.631(5) 3_655 25 ? O1 Al Er 53.631(5) . 25 ? O1 Al Er 126.369(5) 3 25 ? O1 Al Er 126.369(5) 1_545 25 ? O2 Al Er 123.006(10) 17 25 ? O2 Al Er 56.994(10) . 25 ? Er Al Er 180.000(17) 9_444 25 ? Ca Al Er 0.000(17) 25 25 ? Ca Al Er 180.000(17) 9_444 25 ? O1 Al Er 53.631(5) 3_655 9_554 ? O1 Al Er 53.631(5) . 9_554 ? O1 Al Er 126.369(5) 3 9_554 ? O1 Al Er 126.369(5) 1_545 9_554 ? O2 Al Er 56.994(10) 17 9_554 ? O2 Al Er 123.006(10) . 9_554 ? Er Al Er 113.99(2) 9_444 9_554 ? Ca Al Er 66.01(2) 25 9_554 ? Ca Al Er 113.99(2) 9_444 9_554 ? Er Al Er 66.01(2) 25 9_554 ? O1 Al Er 126.369(5) 3_655 25_445 ? O1 Al Er 126.369(5) . 25_445 ? O1 Al Er 53.631(5) 3 25_445 ? O1 Al Er 53.631(5) 1_545 25_445 ? O2 Al Er 123.006(10) 17 25_445 ? O2 Al Er 56.994(10) . 25_445 ? Er Al Er 66.01(2) 9_444 25_445 ? Ca Al Er 113.99(2) 25 25_445 ? Ca Al Er 66.01(2) 9_444 25_445 ? Er Al Er 113.99(2) 25 25_445 ? Er Al Er 180.000(17) 9_554 25_445 ? Al O1 Al 180.0 1_565 . ? Al O1 Er 90.0 1_565 9_454 ? Al O1 Er 90.0 . 9_454 ? Al O1 Ca 90.0 1_565 25 ? Al O1 Ca 90.0 . 25 ? Er O1 Ca 180.000(19) 9_454 25 ? Al O1 Ca 90.0 1_565 9_454 ? Al O1 Ca 90.0 . 9_454 ? Er O1 Ca 0.000(19) 9_454 9_454 ? Ca O1 Ca 180.0 25 9_454 ? Al O1 Er 90.0 1_565 25 ? Al O1 Er 90.0 . 25 ? Er O1 Er 180.000(19) 9_454 25 ? Ca O1 Er 0.000(19) 25 25 ? Ca O1 Er 180.000(19) 9_454 25 ? Al O1 Er 90.0 1_565 9_554 ? Al O1 Er 90.0 . 9_554 ? Er O1 Er 94.86(2) 9_454 9_554 ? Ca O1 Er 85.14(2) 25 9_554 ? Ca O1 Er 94.86(2) 9_454 9_554 ? Er O1 Er 85.14(2) 25 9_554 ? Al O1 Ca 90.0 1_565 9_554 ? Al O1 Ca 90.0 . 9_554 ? Er O1 Ca 94.86(2) 9_454 9_554 ? Ca O1 Ca 85.14(2) 25 9_554 ? Ca O1 Ca 94.86(2) 9_454 9_554 ? Er O1 Ca 85.14(2) 25 9_554 ? Er O1 Ca 0.000(19) 9_554 9_554 ? Al O1 Ca 90.0 1_565 25_455 ? Al O1 Ca 90.0 . 25_455 ? Er O1 Ca 85.14(2) 9_454 25_455 ? Ca O1 Ca 94.86(2) 25 25_455 ? Ca O1 Ca 85.14(2) 9_454 25_455 ? Er O1 Ca 94.86(2) 25 25_455 ? Er O1 Ca 180.0 9_554 25_455 ? Ca O1 Ca 180.0 9_554 25_455 ? Al O1 Er 90.0 1_565 25_455 ? Al O1 Er 90.0 . 25_455 ? Er O1 Er 85.14(2) 9_454 25_455 ? Ca O1 Er 94.86(2) 25 25_455 ? Ca O1 Er 85.14(2) 9_454 25_455 ? Er O1 Er 94.86(2) 25 25_455 ? Er O1 Er 180.0 9_554 25_455 ? Ca O1 Er 180.0 9_554 25_455 ? Ca O1 Er 0.0 25_455 25_455 ? Al O2 Er 180.0 . . ? Al O2 Ca 82.86(16) . 25_445 ? Er O2 Ca 97.14(16) . 25_445 ? Al O2 Er 82.86(16) . 25_445 ? Er O2 Er 97.14(16) . 25_445 ? Ca O2 Er 0.00(2) 25_445 25_445 ? Al O2 Ca 82.86(16) . 25 ? Er O2 Ca 97.14(16) . 25 ? Ca O2 Ca 165.7(3) 25_445 25 ? Er O2 Ca 165.7(3) 25_445 25 ? Al O2 Er 82.86(16) . 25 ? Er O2 Er 97.14(16) . 25 ? Ca O2 Er 165.7(3) 25_445 25 ? Er O2 Er 165.7(3) 25_445 25 ? Ca O2 Er 0.00(2) 25 25 ? Al O2 Er 82.86(16) . 25_455 ? Er O2 Er 97.14(16) . 25_455 ? Ca O2 Er 89.11(4) 25_445 25_455 ? Er O2 Er 89.11(4) 25_445 25_455 ? Ca O2 Er 89.11(4) 25 25_455 ? Er O2 Er 89.11(4) 25 25_455 ? Al O2 Er 82.86(16) . 25_545 ? Er O2 Er 97.14(16) . 25_545 ? Ca O2 Er 89.11(4) 25_445 25_545 ? Er O2 Er 89.11(4) 25_445 25_545 ? Ca O2 Er 89.11(4) 25 25_545 ? Er O2 Er 89.11(4) 25 25_545 ? Er O2 Er 165.7(3) 25_455 25_545 ? Al O2 Ca 82.86(16) . 25_545 ? Er O2 Ca 97.14(16) . 25_545 ? Ca O2 Ca 89.11(4) 25_445 25_545 ? Er O2 Ca 89.11(4) 25_445 25_545 ? Ca O2 Ca 89.11(4) 25 25_545 ? Er O2 Ca 89.11(4) 25 25_545 ? Er O2 Ca 165.7(3) 25_455 25_545 ? Er O2 Ca 0.00(2) 25_545 25_545 ? Al O2 Ca 82.86(16) . 25_455 ? Er O2 Ca 97.14(16) . 25_455 ? Ca O2 Ca 89.11(4) 25_445 25_455 ? Er O2 Ca 89.11(4) 25_445 25_455 ? Ca O2 Ca 89.11(4) 25 25_455 ? Er O2 Ca 89.11(4) 25 25_455 ? Er O2 Ca 0.00(2) 25_455 25_455 ? Er O2 Ca 165.7(3) 25_545 25_455 ? Ca O2 Ca 165.7(3) 25_545 25_455 ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 40.59 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 2.286 _refine_diff_density_min -2.502 _refine_diff_density_rms 0.468