#------------------------------------------------------------------------------ #$Date: 2020-06-04 04:41:58 +0300 (Thu, 04 Jun 2020) $ #$Revision: 252627 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/05/7240598.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_7240598 loop_ _publ_author_name 'Bo, Qi-Bing' 'Wang, Jia-Yin' 'Shi, Yang' 'Tao, Dong-Liang' 'Yin, Guo-Yin' _publ_section_title ; 2D chain layer versus 1D chain: rigid aromatic benzoate disassembling flexible alicyclic dicarboxylate-based lanthanide coordination polymers with enhanced photoluminescence and characteristic behavior of single-molecule magnet. ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D0CE00583E _journal_year 2020 _chemical_formula_moiety '0.5(C30 H36 Eu4 O30)' _chemical_formula_sum 'C15 H18 Eu2 O15' _chemical_formula_weight 742.21 _space_group_crystal_system monoclinic _space_group_IT_number 11 _space_group_name_Hall '-P 2yb' _space_group_name_H-M_alt 'P 1 21/m 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _audit_creation_date 2019-11-02 _audit_creation_method ; Olex2 1.2-alpha (compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261) ; _audit_update_record ; 2019-11-02 deposited with the CCDC. 2020-06-03 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 106.11(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 9.7632(18) _cell_length_b 7.9567(15) _cell_length_c 12.920(3) _cell_measurement_reflns_used 2287 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 29.1350 _cell_measurement_theta_min 4.8300 _cell_volume 964.2(4) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _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 'SIR2004 (Burla et al., 2007)' _diffrn_ambient_temperature 293.15 _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 16.0355 _diffrn_detector_type Eos _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -52.00 43.00 1.0000 1.1400 omega____ theta____ kappa____ phi______ frames - 15.8569 -77.0000 0.0000 95 #__ type_ start__ end____ width___ exp.time_ 2 omega -51.00 33.00 1.0000 1.1400 omega____ theta____ kappa____ phi______ frames - 15.8569 -57.0000 60.0000 84 #__ type_ start__ end____ width___ exp.time_ 3 omega -25.00 55.00 1.0000 1.1400 omega____ theta____ kappa____ phi______ frames - 15.8569 -99.0000 -90.0000 80 #__ type_ start__ end____ width___ exp.time_ 4 omega -1.00 62.00 1.0000 1.1400 omega____ theta____ kappa____ phi______ frames - 15.8569 57.0000 30.0000 63 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Eos, Gemini' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 -0.0104606000 _diffrn_orient_matrix_UB_12 -0.0088061000 _diffrn_orient_matrix_UB_13 -0.0562754000 _diffrn_orient_matrix_UB_21 0.0712282000 _diffrn_orient_matrix_UB_22 -0.0286182000 _diffrn_orient_matrix_UB_23 0.0094598000 _diffrn_orient_matrix_UB_31 -0.0231996000 _diffrn_orient_matrix_UB_32 -0.0840308000 _diffrn_orient_matrix_UB_33 0.0027095000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0385 _diffrn_reflns_av_unetI/netI 0.0419 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 6352 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.371 _diffrn_reflns_theta_min 3.064 _diffrn_source 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 6.528 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.39542 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear whiteish colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier whiteish _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 2.556 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 708 _exptl_crystal_size_max 0.43 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.026 _refine_diff_density_max 0.639 _refine_diff_density_min -0.835 _refine_diff_density_rms 0.155 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.071 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 160 _refine_ls_number_reflns 2103 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.071 _refine_ls_R_factor_all 0.0328 _refine_ls_R_factor_gt 0.0251 _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^)+(0.0232P)^2^] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0550 _refine_ls_wR_factor_ref 0.0595 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1808 _reflns_number_total 2103 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL CF solution in P21/m CELL 0.71073 9.763223 7.956744 12.920271 90 106.1123 90 ZERR 2 0.001766 0.001531 0.002562 0 0.0202 0 LATT 1 SYMM -X,0.5+Y,-Z SFAC C H Eu O UNIT 30 36 4 30 L.S. 100 PLAN 25 SIZE 0.026 0.12 0.43 TEMP 20 htab BOND $H CONF MORE -1 fmap 2 acta SHEL 999 0.8 REM REM REM WGHT 0.023200 FVAR 4.21064 EU1 3 0.490960 0.750000 0.132798 10.50000 0.01440 0.01128 = 0.01271 0.00000 0.00428 0.00000 EU2 3 0.898647 0.250000 0.507396 10.50000 0.01241 0.02082 = 0.01217 0.00000 0.00419 0.00000 O1 4 0.583989 0.562492 0.276370 11.00000 0.04359 0.02981 = 0.02605 0.01173 0.00926 0.01097 O2 4 0.719860 0.425279 0.411152 11.00000 0.02100 0.03568 = 0.06259 0.02389 -0.01112 -0.00175 O3 4 0.659250 0.569519 0.087604 11.00000 0.01903 0.01361 = 0.03017 -0.00367 0.01237 0.00121 O4 4 0.684528 0.460797 -0.065310 11.00000 0.03027 0.02141 = 0.02602 -0.00974 0.00899 -0.00883 O5 4 0.989822 0.573479 0.594508 11.00000 0.04260 0.03111 = 0.02975 -0.00321 0.02606 -0.00549 O6 4 0.837733 0.420951 0.647237 11.00000 0.05259 0.01429 = 0.03618 -0.00648 0.02467 -0.00867 O7 4 0.448294 0.750000 -0.067581 10.50000 0.03589 0.02114 = 0.02057 0.00000 0.01043 0.00000 AFIX 7 H7A 2 0.410345 0.642504 -0.106472 10.50000 -1.50000 H7B 2 0.531977 0.776878 -0.095041 10.50000 -1.50000 AFIX 0 O8 4 0.321177 0.750000 0.242591 10.50000 0.03769 0.02407 = 0.03355 0.00000 0.02585 0.00000 AFIX 7 H8A 2 0.316765 0.833882 0.296979 10.50000 -1.50000 H8B 2 0.249649 0.657678 0.244733 10.50000 -1.50000 AFIX 0 O9 4 1.138128 0.250000 0.623069 10.50000 0.01673 0.03200 = 0.03972 0.00000 0.00503 0.00000 AFIX 7 H9A 2 1.183737 0.356961 0.630570 10.50000 -1.50000 H9B 2 1.202558 0.184432 0.597038 10.50000 -1.50000 AFIX 0 C5 1 0.855694 0.652895 0.023692 11.00000 0.01610 0.01725 = 0.01999 -0.00219 0.00646 0.00303 AFIX 13 H5 2 0.919841 0.601943 -0.013845 11.00000 -1.20000 AFIX 0 C6 1 0.929054 0.750000 0.121740 10.50000 0.02362 0.02661 = 0.02337 0.00000 0.00161 0.00000 AFIX 23 H6A 2 1.032469 0.750000 0.143318 10.50000 -1.20000 H6B 2 0.886172 0.750001 0.181064 10.50000 -1.20000 AFIX 0 C4 1 0.723134 0.556519 0.015100 11.00000 0.02064 0.01024 = 0.02166 0.00285 0.00531 0.00601 C2 1 0.476813 0.346519 0.346709 11.00000 0.01588 0.02052 = 0.06697 0.00270 0.00465 0.00295 AFIX 13 H2 2 0.385850 0.395700 0.305837 11.00000 -1.20000 AFIX 0 C3 1 0.467300 0.250000 0.443365 10.50000 0.06124 0.03060 = 0.08629 0.00000 0.06214 0.00000 AFIX 23 H3A 2 0.550241 0.249998 0.505601 10.50000 -1.20000 H3B 2 0.376563 0.250002 0.460354 10.50000 -1.20000 AFIX 0 C1 1 0.601591 0.448606 0.344129 11.00000 0.01802 0.01721 = 0.02657 0.00072 0.00503 0.00304 C8 1 0.926890 0.654247 0.754538 11.00000 0.03595 0.01431 = 0.01637 0.00088 0.01308 0.00376 AFIX 13 H8 2 0.881215 0.605075 0.806088 11.00000 -1.20000 AFIX 0 C9 1 1.059022 0.750000 0.806440 10.50000 0.03483 0.03303 = 0.02337 0.00000 0.00264 0.00000 AFIX 23 H9C 2 1.134410 0.750001 0.770859 10.50000 -1.20000 H9D 2 1.091821 0.750000 0.884518 10.50000 -1.20000 AFIX 0 C7 1 0.917131 0.546139 0.658506 11.00000 0.02619 0.01741 = 0.01441 0.00444 0.00984 0.00621 HKLF 4 REM CF solution in P21/m REM R1 = 0.0251 for 1808 Fo > 4sig(Fo) and 0.0328 for all 2103 data REM 160 parameters refined using 0 restraints END WGHT 0.0232 0.0000 REM Instructions for potential hydrogen bonds EQIV $1 -x+1, -y+1, -z HTAB O7 O3_$1 EQIV $2 x, -y+3/2, z HTAB O7 O4_$2 EQIV $3 -x+1, y+1/2, -z+1 HTAB O8 O6_$3 EQIV $4 -x+1, -y+1, -z+1 HTAB O8 O6_$4 EQIV $5 -x+2, -y+1, -z+1 HTAB O9 O1_$5 HTAB O9 O2_$5 EQIV $6 -x+2, y-1/2, -z+1 HTAB O9 O1_$6 HTAB O9 O2_$6 REM Highest difference peak 0.639, deepest hole -0.835, 1-sigma level 0.155 Q1 1 0.5191 0.2500 0.3180 10.50000 0.05 0.64 Q2 1 1.2373 0.2500 0.6667 10.50000 0.05 0.63 Q3 1 0.4594 0.2500 0.5025 10.50000 0.05 0.62 Q4 1 0.4790 0.7500 -0.0715 10.50000 0.05 0.60 Q5 1 0.3179 0.7500 -0.0185 10.50000 0.05 0.60 Q6 1 0.9238 0.6125 0.6973 11.00000 0.05 0.57 Q7 1 1.1392 0.2500 0.6797 10.50000 0.05 0.56 Q8 1 1.0842 0.2500 0.5336 10.50000 0.05 0.54 Q9 1 1.1714 0.3195 0.6228 11.00000 0.05 0.53 Q10 1 0.7436 0.7500 0.1656 10.50000 0.05 0.52 Q11 1 0.6078 0.5076 -0.1129 11.00000 0.05 0.52 Q12 1 0.4323 0.3282 0.2687 11.00000 0.05 0.50 Q13 1 0.9774 0.6126 0.4979 11.00000 0.05 0.49 Q14 1 0.2564 0.5568 -0.2208 11.00000 0.05 0.49 Q15 1 0.6073 0.7500 -0.1357 10.50000 0.05 0.48 Q16 1 0.6389 0.4593 0.4023 11.00000 0.05 0.46 Q17 1 0.5000 0.0000 0.5000 10.50000 0.05 0.45 Q18 1 0.4987 0.4961 0.1823 11.00000 0.05 0.45 Q19 1 0.7596 0.6154 0.1280 11.00000 0.05 0.44 Q20 1 0.7399 0.2500 0.5212 10.50000 0.05 0.44 Q21 1 0.8499 0.7500 0.0002 10.50000 0.05 0.43 Q22 1 0.9185 0.5219 0.8415 11.00000 0.05 0.43 Q23 1 0.4005 0.6577 -0.0604 11.00000 0.05 0.43 Q24 1 0.8399 0.4399 0.7338 11.00000 0.05 0.43 Q25 1 0.6875 0.5286 0.1547 11.00000 0.05 0.43 REM The information below was added by Olex2. REM REM R1 = 0.0251 for 1808 Fo > 4sig(Fo) and 0.0328 for all 6867 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.64, deepest hole -0.83 REM Mean Shift 0, Max Shift 0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0328 REM R1_gt = 0.0251 REM wR_ref = 0.0595 REM GOOF = 1.071 REM Shift_max = 0.001 REM Shift_mean = 0 REM Reflections_all = 6867 REM Reflections_gt = 1808 REM Parameters = n/a REM Hole = -0.83 REM Peak = 0.64 REM Flack = n/a ; _cod_data_source_file d0ce00583e2.cif _cod_data_source_block cpdc-Eu _cod_original_cell_volume 964.3(3) _cod_database_code 7240598 _shelxl_version_number 2013-2 _chemical_oxdiff_formula 'C H N O Eu' _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. ; _shelx_estimated_absorpt_t_max 0.849 _shelx_estimated_absorpt_t_min 0.166 _reflns_odcompleteness_completeness 99.57 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 26.32 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All O(H,H) groups 2. Others Fixed Sof: H7A(0.5) H7B(0.5) H8A(0.5) H8B(0.5) H9A(0.5) H9B(0.5) 3.a Rotating group: O7(H7A,H7B), O8(H8A,H8B), O9(H9A,H9B) 3.b Ternary CH refined with riding coordinates: C5(H5), C2(H2), C8(H8) 3.c Secondary CH2 refined with riding coordinates: C6(H6A,H6B), C3(H3A,H3B), C9(H9C,H9D) ; _olex2_date_sample_data_collection 2015-06-15 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -y-1/2, z' 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 Eu1 Eu 0.49096(3) 0.7500 0.13280(2) 0.01269(10) Uani 1 2 d S T P . . Eu2 Eu 0.89865(3) 0.2500 0.50740(2) 0.01497(10) Uani 1 2 d S T P . . O1 O 0.5840(4) 0.5625(4) 0.2764(3) 0.0332(9) Uani 1 1 d . . . . . O2 O 0.7199(4) 0.4253(5) 0.4112(3) 0.0443(11) Uani 1 1 d . . . . . O3 O 0.6592(3) 0.5695(4) 0.0876(2) 0.0198(7) Uani 1 1 d . . . . . O4 O 0.6845(3) 0.4608(4) -0.0653(2) 0.0257(8) Uani 1 1 d . . . . . O5 O 0.9898(4) 0.5735(4) 0.5945(3) 0.0313(8) Uani 1 1 d . . . . . O6 O 0.8377(4) 0.4210(4) 0.6472(3) 0.0319(9) Uani 1 1 d . . . . . O7 O 0.4483(5) 0.7500 -0.0676(3) 0.0253(11) Uani 1 2 d S T P . . H7A H 0.4103 0.6425 -0.1065 0.038 Uiso 0.5 1 d GR . . . . H7B H 0.5320 0.7769 -0.0950 0.038 Uiso 0.5 1 d GR . . . . O8 O 0.3212(5) 0.7500 0.2426(4) 0.0286(11) Uani 1 2 d S T P . . H8A H 0.3168 0.8339 0.2970 0.043 Uiso 0.5 1 d GR . . . . H8B H 0.2496 0.6577 0.2447 0.043 Uiso 0.5 1 d GR . . . . O9 O 1.1381(5) 0.2500 0.6231(4) 0.0300(12) Uani 1 2 d S T P . . H9A H 1.1837 0.3570 0.6306 0.045 Uiso 0.5 1 d GR . . . . H9B H 1.2026 0.1844 0.5970 0.045 Uiso 0.5 1 d GR . . . . C5 C 0.8557(4) 0.6529(5) 0.0237(3) 0.0175(10) Uani 1 1 d . . . . . H5 H 0.9198 0.6019 -0.0138 0.021 Uiso 1 1 calc R . . . . C6 C 0.9291(7) 0.7500 0.1217(5) 0.0255(16) Uani 1 2 d S T P . . H6A H 1.0325 0.7500 0.1433 0.031 Uiso 1 2 calc RS T P . . H6B H 0.8862 0.7500 0.1811 0.031 Uiso 1 2 calc RS T P . . C4 C 0.7231(5) 0.5565(5) 0.0151(3) 0.0176(10) Uani 1 1 d . . . . . C2 C 0.4768(5) 0.3465(6) 0.3467(5) 0.0358(14) Uani 1 1 d . . . . . H2 H 0.3859 0.3957 0.3058 0.043 Uiso 1 1 calc R . . . . C3 C 0.4673(10) 0.2500 0.4434(8) 0.051(2) Uani 1 2 d S T P . . H3A H 0.5502 0.2500 0.5056 0.061 Uiso 1 2 calc RS T P . . H3B H 0.3766 0.2500 0.4604 0.061 Uiso 1 2 calc RS T P . . C1 C 0.6016(5) 0.4486(6) 0.3441(4) 0.0208(10) Uani 1 1 d . . . . . C8 C 0.9269(5) 0.6542(5) 0.7545(3) 0.0210(11) Uani 1 1 d . . . . . H8 H 0.8812 0.6051 0.8061 0.025 Uiso 1 1 calc R . . . . C9 C 1.0590(8) 0.7500 0.8064(6) 0.0315(18) Uani 1 2 d S T P . . H9C H 1.1344 0.7500 0.7709 0.038 Uiso 1 2 calc RS T P . . H9D H 1.0918 0.7500 0.8845 0.038 Uiso 1 2 calc RS T P . . C7 C 0.9171(5) 0.5461(6) 0.6585(3) 0.0185(10) Uani 1 1 d . . . . . 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 Eu1 0.01440(17) 0.01128(17) 0.01271(17) 0.000 0.00428(13) 0.000 Eu2 0.01241(17) 0.02082(19) 0.01217(17) 0.000 0.00419(13) 0.000 O1 0.044(2) 0.030(2) 0.0260(19) 0.0117(16) 0.0093(16) 0.0110(18) O2 0.0210(18) 0.036(2) 0.063(3) 0.024(2) -0.0111(18) -0.0017(17) O3 0.0190(16) 0.0136(16) 0.0302(18) -0.0037(14) 0.0124(14) 0.0012(14) O4 0.0303(18) 0.0214(18) 0.0260(18) -0.0097(15) 0.0090(15) -0.0088(15) O5 0.043(2) 0.031(2) 0.0297(19) -0.0032(16) 0.0261(17) -0.0055(18) O6 0.053(2) 0.0143(17) 0.036(2) -0.0065(15) 0.0247(18) -0.0087(17) O7 0.036(3) 0.021(3) 0.021(2) 0.000 0.010(2) 0.000 O8 0.038(3) 0.024(3) 0.034(3) 0.000 0.026(2) 0.000 O9 0.017(2) 0.032(3) 0.040(3) 0.000 0.005(2) 0.000 C5 0.016(2) 0.017(2) 0.020(2) -0.0022(19) 0.0065(18) 0.0030(19) C6 0.024(4) 0.027(4) 0.023(4) 0.000 0.002(3) 0.000 C4 0.021(2) 0.010(2) 0.022(2) 0.0029(19) 0.005(2) 0.0060(19) C2 0.016(2) 0.021(3) 0.067(4) 0.003(3) 0.005(2) 0.003(2) C3 0.061(6) 0.031(5) 0.086(7) 0.000 0.062(5) 0.000 C1 0.018(2) 0.017(2) 0.027(3) 0.001(2) 0.005(2) 0.003(2) C8 0.036(3) 0.014(2) 0.016(2) 0.0009(19) 0.013(2) 0.004(2) C9 0.035(4) 0.033(4) 0.023(4) 0.000 0.003(3) 0.000 C7 0.026(2) 0.017(2) 0.014(2) 0.0044(19) 0.0098(19) 0.006(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 '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' Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 O1 Eu1 O1 78.53(17) 4_575 . ? O1 Eu1 O3 70.66(12) . . ? O1 Eu1 O3 70.66(12) 4_575 4_575 ? O1 Eu1 O3 115.76(11) . 4_575 ? O1 Eu1 O3 115.76(11) 4_575 . ? O1 Eu1 O4 144.51(12) 4_575 3_665 ? O1 Eu1 O4 85.61(12) 4_575 2_655 ? O1 Eu1 O4 144.51(12) . 2_655 ? O1 Eu1 O4 85.61(12) . 3_665 ? O1 Eu1 O7 136.92(10) . . ? O1 Eu1 O7 136.92(10) 4_575 . ? O1 Eu1 O8 73.78(12) . . ? O1 Eu1 O8 73.78(12) 4_575 . ? O3 Eu1 O3 74.45(15) 4_575 . ? O3 Eu1 O4 87.74(11) . 3_665 ? O3 Eu1 O4 87.74(11) 4_575 2_655 ? O3 Eu1 O4 144.30(11) 4_575 3_665 ? O3 Eu1 O4 144.30(11) . 2_655 ? O3 Eu1 O7 70.96(11) 4_575 . ? O3 Eu1 O7 70.96(11) . . ? O3 Eu1 O8 139.83(8) . . ? O3 Eu1 O8 139.83(8) 4_575 . ? O4 Eu1 O4 89.46(16) 3_665 2_655 ? O4 Eu1 O7 74.06(11) 3_665 . ? O4 Eu1 O7 74.06(11) 2_655 . ? O4 Eu1 O8 71.35(11) 3_665 . ? O4 Eu1 O8 71.35(11) 2_655 . ? O8 Eu1 O7 130.52(15) . . ? O2 Eu2 Eu2 73.56(9) . 3_766 ? O2 Eu2 Eu2 142.34(10) 4_565 3_766 ? O2 Eu2 O2 74.30(18) 4_565 . ? O2 Eu2 O5 76.93(12) . . ? O2 Eu2 O5 74.91(13) 4_565 2_746 ? O2 Eu2 O5 116.81(14) 4_565 3_766 ? O2 Eu2 O5 149.80(11) 4_565 . ? O2 Eu2 O5 76.93(12) 4_565 4_565 ? O2 Eu2 O5 116.81(14) . 2_746 ? O2 Eu2 O5 149.80(11) . 4_565 ? O2 Eu2 O5 74.92(13) . 3_766 ? O2 Eu2 O6 115.36(13) 4_565 . ? O2 Eu2 O6 76.18(14) . . ? O2 Eu2 O6 115.36(13) . 4_565 ? O2 Eu2 O6 76.18(14) 4_565 4_565 ? O2 Eu2 O9 142.69(9) 4_565 . ? O2 Eu2 O9 142.69(9) . . ? O2 Eu2 C7 77.20(13) . . ? O2 Eu2 C7 135.79(13) . 4_565 ? O2 Eu2 C7 135.79(13) 4_565 . ? O2 Eu2 C7 77.20(13) 4_565 4_565 ? O5 Eu2 Eu2 34.62(8) 3_766 3_766 ? O5 Eu2 Eu2 136.62(7) 4_565 3_766 ? O5 Eu2 Eu2 28.37(7) . 3_766 ? O5 Eu2 Eu2 103.01(9) 2_746 3_766 ? O5 Eu2 O5 62.99(12) 3_766 . ? O5 Eu2 O5 62.99(12) 2_746 4_565 ? O5 Eu2 O5 72.16(17) 2_746 3_766 ? O5 Eu2 O5 129.06(14) . 4_565 ? O5 Eu2 O5 127.54(6) 2_746 . ? O5 Eu2 O5 127.54(6) 3_766 4_565 ? O5 Eu2 O6 166.06(11) 2_746 . ? O5 Eu2 O6 108.66(11) 3_766 . ? O5 Eu2 O6 108.66(11) 2_746 4_565 ? O5 Eu2 O6 166.06(11) 3_766 4_565 ? O5 Eu2 O9 80.13(13) 3_766 . ? O5 Eu2 O9 80.13(13) 2_746 . ? O5 Eu2 C7 149.11(12) 2_746 . ? O5 Eu2 C7 24.26(10) . . ? O5 Eu2 C7 24.26(10) 4_565 4_565 ? O5 Eu2 C7 119.40(11) 4_565 . ? O5 Eu2 C7 86.74(12) 2_746 4_565 ? O5 Eu2 C7 119.40(11) . 4_565 ? O5 Eu2 C7 149.11(12) 3_766 4_565 ? O5 Eu2 C7 86.74(12) 3_766 . ? O6 Eu2 Eu2 136.28(8) 4_565 3_766 ? O6 Eu2 Eu2 74.92(8) . 3_766 ? O6 Eu2 O5 47.48(10) 4_565 4_565 ? O6 Eu2 O5 108.75(10) . 4_565 ? O6 Eu2 O5 108.76(10) 4_565 . ? O6 Eu2 O5 47.49(10) . . ? O6 Eu2 O6 67.05(15) . 4_565 ? O6 Eu2 C7 23.37(11) . . ? O6 Eu2 C7 86.57(12) . 4_565 ? O6 Eu2 C7 23.37(11) 4_565 4_565 ? O6 Eu2 C7 86.57(12) 4_565 . ? O9 Eu2 Eu2 70.15(4) . 3_766 ? O9 Eu2 O5 67.09(7) . 4_565 ? O9 Eu2 O5 67.09(7) . . ? O9 Eu2 O6 86.27(13) . 4_565 ? O9 Eu2 O6 86.27(13) . . ? O9 Eu2 C7 74.07(11) . . ? O9 Eu2 C7 74.07(11) . 4_565 ? C7 Eu2 Eu2 52.29(9) . 3_766 ? C7 Eu2 Eu2 140.42(8) 4_565 3_766 ? C7 Eu2 C7 101.94(16) . 4_565 ? C1 O1 Eu1 165.2(3) . . ? C1 O2 Eu2 151.3(3) . . ? C4 O3 Eu1 138.5(3) . . ? C4 O4 Eu1 138.4(3) . 3_665 ? Eu2 O5 Eu2 117.01(12) 3_766 . ? C7 O5 Eu2 86.1(3) . . ? C7 O5 Eu2 153.9(3) . 3_766 ? C7 O6 Eu2 105.0(3) . . ? Eu1 O7 H7A 116.6 . . ? Eu1 O7 H7B 116.7 . . ? H7A O7 H7B 103.2 . . ? Eu1 O8 H8A 125.8 . . ? Eu1 O8 H8B 126.3 . . ? H8A O8 H8B 107.8 . . ? Eu2 O9 H9A 114.2 . . ? Eu2 O9 H9B 114.0 . . ? H9A O9 H9B 101.0 . . ? C5 C5 H5 114.4 4_575 . ? C6 C5 C5 58.7(2) . 4_575 ? C6 C5 H5 114.4 . . ? C4 C5 C5 121.2(2) . 4_575 ? C4 C5 H5 114.4 . . ? C4 C5 C6 122.5(4) . . ? C5 C6 C5 62.6(4) . 4_575 ? C5 C6 H6A 117.5 4_575 . ? C5 C6 H6A 117.5 . . ? C5 C6 H6B 117.5 . . ? C5 C6 H6B 117.5 4_575 . ? H6A C6 H6B 114.6 . . ? O3 C4 C5 120.1(4) . . ? O4 C4 O3 124.4(4) . . ? O4 C4 C5 115.5(4) . . ? C2 C2 H2 113.5 4_565 . ? C3 C2 C2 59.0(3) . 4_565 ? C3 C2 H2 113.5 . . ? C1 C2 C2 123.5(3) . 4_565 ? C1 C2 H2 113.5 . . ? C1 C2 C3 123.2(5) . . ? C2 C3 C2 62.0(5) 4_565 . ? C2 C3 H3A 117.6 4_565 . ? C2 C3 H3A 117.6 . . ? C2 C3 H3B 117.6 4_565 . ? C2 C3 H3B 117.6 . . ? H3A C3 H3B 114.7 . . ? O1 C1 O2 121.2(4) . . ? O1 C1 C2 117.8(4) . . ? O2 C1 C2 120.9(4) . . ? C8 C8 H8 113.5 4_575 . ? C9 C8 C8 59.2(2) . 4_575 ? C9 C8 H8 113.5 . . ? C9 C8 C7 121.2(5) . . ? C7 C8 C8 125.2(2) . 4_575 ? C7 C8 H8 113.5 . . ? C8 C9 C8 61.6(4) . 4_575 ? C8 C9 H9C 117.6 . . ? C8 C9 H9C 117.6 4_575 . ? C8 C9 H9D 117.6 . . ? C8 C9 H9D 117.6 4_575 . ? H9C C9 H9D 114.7 . . ? O5 C7 Eu2 69.7(3) . . ? O5 C7 C8 122.2(4) . . ? O6 C7 Eu2 51.7(2) . . ? O6 C7 O5 120.8(4) . . ? O6 C7 C8 116.9(4) . . ? C8 C7 Eu2 164.3(3) . . ? 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 Eu1 O1 2.357(3) 4_575 ? Eu1 O1 2.357(3) . ? Eu1 O3 2.374(3) 4_575 ? Eu1 O3 2.374(3) . ? Eu1 O4 2.383(3) 3_665 ? Eu1 O4 2.383(3) 2_655 ? Eu1 O7 2.506(4) . ? Eu1 O8 2.463(5) . ? Eu2 Eu2 4.4711(7) 3_766 ? Eu2 O2 2.309(3) 4_565 ? Eu2 O2 2.309(3) . ? Eu2 O5 2.851(3) . ? Eu2 O5 2.385(3) 3_766 ? Eu2 O5 2.851(3) 4_565 ? Eu2 O5 2.385(3) 2_746 ? Eu2 O6 2.463(3) 4_565 ? Eu2 O6 2.463(3) . ? Eu2 O9 2.400(4) . ? Eu2 C7 3.033(5) . ? Eu2 C7 3.033(5) 4_565 ? O1 C1 1.238(5) . ? O2 C1 1.250(5) . ? O3 C4 1.266(5) . ? O4 Eu1 2.383(3) 3_665 ? O4 C4 1.259(5) . ? O5 Eu2 2.385(3) 3_766 ? O5 C7 1.249(5) . ? O6 C7 1.246(5) . ? O7 H7A 1.0090 . ? O7 H7B 1.0000 . ? O8 H8A 0.9787 . ? O8 H8B 1.0192 . ? O9 H9A 0.9529 . ? O9 H9B 0.9479 . ? C5 C5 1.545(8) 4_575 ? C5 H5 0.9800 . ? C5 C6 1.487(6) . ? C5 C4 1.482(6) . ? C6 C5 1.487(6) 4_575 ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C2 C2 1.536(9) 4_565 ? C2 H2 0.9800 . ? C2 C3 1.491(9) . ? C2 C1 1.472(6) . ? C3 C2 1.491(9) 4_565 ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C8 C8 1.524(8) 4_575 ? C8 H8 0.9800 . ? C8 C9 1.488(7) . ? C8 C7 1.491(6) . ? C9 C8 1.488(7) 4_575 ? C9 H9C 0.9700 . ? C9 H9D 0.9700 . ? 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 Eu1 O1 C1 O2 177.9(10) . . . . ? Eu1 O1 C1 C2 -5.0(16) . . . . ? Eu1 O3 C4 O4 -98.1(5) . . . . ? Eu1 O3 C4 C5 84.3(5) . . . . ? Eu1 O4 C4 O3 -5.1(7) 3_665 . . . ? Eu1 O4 C4 C5 172.6(3) 3_665 . . . ? Eu2 O2 C1 O1 -137.7(6) . . . . ? Eu2 O2 C1 C2 45.3(10) . . . . ? Eu2 O5 C7 Eu2 153.6(7) 3_766 . . . ? Eu2 O5 C7 O6 -8.0(4) . . . . ? Eu2 O5 C7 O6 145.7(5) 3_766 . . . ? Eu2 O5 C7 C8 168.5(4) . . . . ? Eu2 O5 C7 C8 -37.9(9) 3_766 . . . ? Eu2 O6 C7 O5 9.5(5) . . . . ? Eu2 O6 C7 C8 -167.1(3) . . . . ? C5 C5 C4 O3 -62.5(4) 4_575 . . . ? C5 C5 C4 O4 119.7(3) 4_575 . . . ? C6 C5 C4 O3 7.9(6) . . . . ? C6 C5 C4 O4 -169.9(4) . . . . ? C4 C5 C6 C5 -109.3(4) . . . 4_575 ? C2 C2 C1 O1 130.0(3) 4_565 . . . ? C2 C2 C1 O2 -52.9(6) 4_565 . . . ? C3 C2 C1 O1 -157.8(5) . . . . ? C3 C2 C1 O2 19.3(8) . . . . ? C1 C2 C3 C2 -112.1(4) . . . 4_565 ? C8 C8 C7 Eu2 -177.9(10) 4_575 . . . ? C8 C8 C7 O5 45.8(5) 4_575 . . . ? C8 C8 C7 O6 -137.7(3) 4_575 . . . ? C9 C8 C7 Eu2 109.9(11) . . . . ? C9 C8 C7 O5 -26.5(6) . . . . ? C9 C8 C7 O6 150.1(4) . . . . ? C7 C8 C9 C8 115.1(4) . . . 4_575 ?