#------------------------------------------------------------------------------ #$Date: 2018-01-11 04:51:19 +0200 (Thu, 11 Jan 2018) $ #$Revision: 205059 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/99/7229947.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_7229947 loop_ _publ_author_name 'Chorazy, Szymon' 'Rams, Micha\/l' 'Wyczesany, Maciej' 'Nakabayashi, Koji' 'Ohkoshi, Shin-ichi' 'Sieklucka, Barbara' _publ_section_title ; Antiferromagnetic exchange and long-range magnetic ordering in the supramolecular networks constructed of hexacyanido-bridged LnIII(3-pyridone)--CrIII (Ln = Gd, Tb) chains ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/C7CE02077E _journal_year 2018 _chemical_formula_moiety 'C16 H20 Cr Gd N8 O7' _chemical_formula_sum 'C16 H20 Cr Gd N8 O7' _chemical_formula_weight 645.65 _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _atom_sites_solution_hydrogens difmap _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.4.3 _audit_creation_date 2017-04-02T22:22:38-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_update_record ; 2017-11-19 deposited with the CCDC. 2018-01-10 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 116.0730(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 15.8663(5) _cell_length_b 9.3487(3) _cell_length_c 18.1863(6) _cell_measurement_reflns_used 11075 _cell_measurement_temperature 120(2) _cell_measurement_theta_max 27.449 _cell_measurement_theta_min 3.143 _cell_measurement_wavelength 0.71075 _cell_volume 2423.04(14) _computing_molecular_graphics 'Ortep for Windows (Farrugia, 2012)' _computing_publication_material 'WinGX publication routines (Farrugia, 2012)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 120(2) _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.99 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71075 _diffrn_reflns_av_R_equivalents 0.0291 _diffrn_reflns_av_unetI/netI 0.0232 _diffrn_reflns_Laue_measured_fraction_full 0.993 _diffrn_reflns_Laue_measured_fraction_max 0.99 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 11075 _diffrn_reflns_point_group_measured_fraction_full 0.993 _diffrn_reflns_point_group_measured_fraction_max 0.99 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.449 _diffrn_reflns_theta_min 3.143 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 3.213 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.6692 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.77 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1264 _exptl_crystal_preparation 'Magnetic properties' _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.08 _refine_diff_density_max 1.23 _refine_diff_density_min -1.609 _refine_diff_density_rms 0.224 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.388 _refine_ls_hydrogen_treatment refxyz _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 187 _refine_ls_number_reflns 2736 _refine_ls_number_restraints 6 _refine_ls_restrained_S_all 1.387 _refine_ls_R_factor_all 0.0232 _refine_ls_R_factor_gt 0.0194 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+17.7610P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0484 _refine_ls_wR_factor_ref 0.092 _reflns_Friedel_coverage 0 _reflns_number_gt 2613 _reflns_number_total 2736 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; shelx.res created by SHELXL-2014/7 TITL SC717A CELL 0.71075 15.8663 9.3487 18.1863 90.000 116.073 90.000 ZERR 4.00 0.0005 0.0003 0.0006 0.000 0.001 0.000 LATT 7 SYMM - X, Y, 1/2 - Z SFAC GD CR C H N O UNIT 4 4 64 80 32 28 MERG 2 SHEL 99999.000000 0.000000 DFIX 0.95 O2 H2A DFIX 0.95 O2 H2B DFIX 0.95 O3 H3A DFIX 0.95 O3 H3B DFIX 0.95 O4 H4A DFIX 0.9 N4 H4N HTAB FMAP 2 PLAN 10 SIZE 0.080 0.100 0.280 ACTA BOND $H CONF LIST 4 WPDB -2 L.S. 20 TEMP -153.00 WGHT 0.037400 17.761000 FVAR 0.40485 GD1 1 0.500000 0.406102 0.250000 10.50000 0.00773 0.00574 = 0.00752 0.00000 0.00245 0.00000 CR1 2 0.750000 0.750000 0.500000 10.50000 0.00933 0.00638 = 0.00699 -0.00085 0.00191 -0.00054 O3 6 0.561172 0.192412 0.213286 11.00000 0.02256 0.01778 = 0.01430 -0.00068 0.01113 -0.00130 O2 6 0.381293 0.333189 0.118169 11.00000 0.02058 0.01395 = 0.01201 -0.00286 -0.00130 -0.00344 O4 6 0.500000 0.928302 0.250000 10.50000 0.04145 0.01110 = 0.03963 0.00000 0.01729 0.00000 O1 6 0.614745 0.471534 0.210226 11.00000 0.01244 0.01412 = 0.01305 0.00071 0.00530 -0.00264 N3 5 0.695229 1.070744 0.433422 11.00000 0.03456 0.01705 = 0.03049 0.00632 0.01026 0.00327 N2 5 0.889763 0.714654 0.415579 11.00000 0.01651 0.02912 = 0.01259 -0.00111 0.00477 0.00027 N1 5 0.580649 0.621428 0.338546 11.00000 0.01208 0.01150 = 0.01327 -0.00192 0.00433 -0.00003 N4 5 0.728699 0.795786 0.201686 11.00000 0.01163 0.01235 = 0.01865 -0.00054 0.00504 -0.00539 C2 3 0.841355 0.730756 0.446977 11.00000 0.01269 0.01348 = 0.00915 -0.00048 0.00067 -0.00404 C3 3 0.716165 0.955916 0.456592 11.00000 0.01684 0.01268 = 0.01516 0.00003 0.00501 -0.00386 C1 3 0.640420 0.673214 0.394392 11.00000 0.01276 0.01070 = 0.01201 0.00009 0.00559 0.00055 C5 3 0.632657 0.587968 0.181333 11.00000 0.00967 0.00867 = 0.01452 -0.00098 0.00633 0.00373 C8 3 0.678043 0.843908 0.124941 11.00000 0.01791 0.02076 = 0.02124 0.00683 0.00871 0.00010 C7 3 0.601704 0.762631 0.073105 11.00000 0.01601 0.02638 = 0.01578 0.00672 0.00407 0.00097 C6 3 0.579409 0.638351 0.100452 11.00000 0.01212 0.02482 = 0.01100 0.00131 0.00234 -0.00517 C4 3 0.709938 0.675282 0.230462 11.00000 0.01082 0.01442 = 0.01229 -0.00073 0.00420 0.00582 H2A 4 0.346628 0.394436 0.074767 11.00000 -1.20000 H2B 4 0.350904 0.244360 0.102828 11.00000 -1.20000 H3A 4 0.570496 0.193338 0.166100 11.00000 -1.20000 H3B 4 0.543557 0.100345 0.222444 11.00000 -1.20000 H8 4 0.698597 0.930095 0.109219 11.00000 0.01893 H4 4 0.745992 0.650759 0.284097 11.00000 0.02859 H6 4 0.527784 0.583351 0.065769 11.00000 0.01855 H4A 4 0.543337 0.862496 0.286357 11.00000 -1.20000 H7 4 0.567055 0.796190 0.018187 11.00000 0.03740 H4N 4 0.776455 0.852106 0.232588 11.00000 0.02521 HKLF 4 REM SC717A REM R1 = 0.0194 for 2613 Fo > 4sig(Fo) and 0.0232 for all 2736 data REM 187 parameters refined using 6 restraints END WGHT 0.0373 17.7903 REM Instructions for potential hydrogen bonds EQIV $1 x-1/2, -y+3/2, z-1/2 HTAB O2 N3_$1 EQIV $2 -x+1, y-1, -z+1/2 HTAB O2 N3_$2 EQIV $3 -x+3/2, y-1/2, -z+1/2 HTAB O3 N2_$3 EQIV $4 x, y-1, z HTAB O3 O4_$4 HTAB C4 N2 HTAB O4 N1 HTAB C7 N2_$1 EQIV $5 -x+3/2, y+1/2, -z+1/2 HTAB N4 O1_$5 REM Highest difference peak 1.230, deepest hole -1.609, 1-sigma level 0.224 Q1 1 0.5272 0.4067 0.2158 11.00000 0.05 1.23 Q2 1 0.5271 0.3011 0.2282 11.00000 0.05 1.16 Q3 1 0.5248 0.5107 0.2303 11.00000 0.05 1.12 Q4 1 0.5240 0.4667 0.2905 11.00000 0.05 1.03 Q5 1 0.5607 0.4617 0.2142 11.00000 0.05 1.02 Q6 1 0.5235 0.3450 0.2920 11.00000 0.05 1.01 Q7 1 0.5967 0.4162 0.2065 11.00000 0.05 0.90 Q8 1 0.5000 0.6822 0.2500 10.50000 0.05 0.87 Q9 1 0.5494 0.5736 0.3265 11.00000 0.05 0.82 Q10 1 0.5819 0.2434 0.2514 11.00000 0.05 0.82 ; _cod_data_source_file c7ce02077e2.cif _cod_data_source_block GdCr _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 7229947 _shelx_estimated_absorpt_t_min 0.467 _shelx_estimated_absorpt_t_max 0.783 _iucr_refine_reflections_details ; 0 0 3 11.74 6.16 0 0 -3 13.17 5.83 0 0 411234.32 242.74 0 0 -410759.18 236.64 0 0 5 2.91 6.87 0 0 -5 2.51 6.80 0 0 615569.73 348.91 0 0 -614757.31 331.77 0 0 7 21.25 14.26 0 0 -7 3.40 8.79 0 0 8 6078.98 149.34 0 0 -8 5865.16 149.23 0 0 9 0.67 10.07 0 0 -9 9.69 9.91 0 0 10 607.01 29.13 0 0 -10 589.42 28.30 0 0 11 4.24 18.03 0 0 -11 2.57 11.23 0 0 12 4144.45 118.43 0 0 -12 3857.80 110.84 0 0 13 4.82 15.06 0 0 -13 9.63 14.53 0 0 14 1224.06 53.09 0 0 -14 1159.28 51.05 0 0 15 3.72 14.80 0 0 -15 -2.14 13.76 0 0 16 3943.24 129.54 0 0 -16 3738.97 120.87 0 0 17 3.13 16.52 0 0 -17 -2.15 15.07 0 0 18 347.33 58.27 0 0 -18 338.40 36.92 0 0 19 19.09 27.41 0 0 -19 1.75 37.75 0 0 20 2879.97 118.48 0 0 -20 2584.06 103.57 0 0 21 0.59 27.51 0 0 -21 3.79 24.63 0 1 -2 -0.79 3.23 0 1 2 0.45 1.87 0 -1 2 -1.07 3.37 0 -1 -2 1.31 2.94 0 1 3 0.47 3.54 0 1 -3 0.20 4.82 0 -1 -3 -1.29 3.46 0 -1 3 -1.06 5.26 0 1 -4 -0.60 5.65 0 1 4 -1.50 4.42 0 -1 4 -0.36 5.88 0 -1 -4 0.67 4.40 0 1 5 0.72 5.71 0 1 -5 -0.10 11.30 0 -1 -5 2.70 5.57 0 -1 5 2.74 7.21 0 1 6 1.07 5.56 0 1 -6 -1.02 6.75 0 -1 6 -1.10 6.89 0 -1 -6 -1.74 8.65 0 1 -7 1.25 7.95 0 1 7 1.72 10.47 0 -1 7 2.02 7.87 0 -1 -7 -0.97 6.43 0 1 8 0.78 7.00 0 1 -8 -2.96 8.20 0 -1 -8 -0.83 6.98 0 -1 8 -0.06 8.59 0 1 -9 0.05 8.34 0 1 9 0.86 7.26 0 -1 9 0.29 8.65 0 -1 -9 0.01 7.07 0 1 10 1.29 8.08 0 1 -10 0.44 9.00 0 -1 10 -3.26 9.40 0 -1 -10 -0.52 8.05 0 1 11 3.17 11.14 0 1 -11 8.12 12.30 0 -1 -11 4.15 10.89 0 -1 11 5.24 12.85 0 1 -12 2.72 11.06 0 1 12 1.48 10.12 0 -1 12 -0.94 12.05 0 -1 -12 -0.90 10.05 0 1 13 3.94 11.89 0 1 -13 -1.37 13.96 0 -1 13 -2.46 14.02 0 -1 -13 2.67 11.80 0 1 -14 -0.54 12.61 0 1 14 1.25 18.43 0 -1 -14 1.56 18.00 0 -1 14 -1.65 13.52 0 1 15 -1.03 13.86 0 1 -15 3.26 14.85 0 -1 15 6.45 16.20 0 -1 -15 -4.22 13.73 0 1 -16 2.44 29.12 0 1 16 7.43 17.50 0 -1 -16 2.88 16.33 0 -1 16 -1.38 19.35 0 1 -17 -3.53 18.41 0 1 17 0.91 17.39 0 -1 -17 -0.12 16.07 0 -1 17 -1.71 19.94 0 1 -18 -3.28 18.94 0 1 18 3.16 19.72 0 -1 18 -9.44 33.56 0 -1 -18 1.89 27.27 0 1 19 -1.33 25.41 0 1 -19 11.19 25.37 0 -1 -19 6.41 22.21 0 -1 19 17.39 28.52 0 1 -20 -1.11 23.10 0 1 20 -2.40 24.33 0 -1 20 -3.91 26.48 0 -1 -20 -1.22 20.96 0 1 21 12.72 44.31 0 1 -21 -1.26 26.82 0 -1 21 -2.76 31.57 0 -1 -21 11.97 25.32 0 2 0 3003.71 73.72 0 2 0 3969.57 73.94 0 -2 0 3058.43 74.98 0 -2 0 3902.94 73.67 0 2 1 2756.29 72.52 0 2 -1 3131.98 63.87 0 2 -1 2907.58 70.69 0 -2 -1 2934.36 71.47 0 -2 1 2628.17 63.37 0 -2 1 3038.82 65.35 0 2 2 6137.74 115.27 0 2 -2 6001.56 126.94 0 2 -2 5905.60 132.02 0 -2 -2 6226.71 115.91 0 -2 2 6228.85 132.28 0 -2 2 5978.87 132.65 0 -2 -2 6224.45 140.88 0 2 -310009.38 218.39 0 2 -3 9080.03 196.95 0 2 3 9521.58 190.62 0 -2 3 9504.32 206.78 0 -2 -3 9429.31 188.92 0 2 4 978.56 24.36 0 2 -4 946.53 28.52 0 -2 4 989.50 30.56 0 -2 -4 974.84 24.44 0 2 5 5539.59 122.94 0 2 -5 5287.91 124.35 0 -2 5 5518.73 130.51 0 -2 -5 5472.97 121.87 0 2 6 1014.05 29.08 0 2 -6 972.99 32.96 0 -2 -6 973.73 32.40 0 -2 6 1034.44 35.11 0 2 7 7477.89 171.14 0 2 -7 7339.62 177.11 0 -2 7 7644.49 184.84 0 -2 -7 7457.59 174.38 0 2 8 8.03 7.59 0 2 -8 7.98 10.62 0 -2 8 3.33 10.82 0 -2 -8 3.79 7.50 0 2 -9 8183.90 203.78 0 2 9 8239.19 196.84 0 -2 9 8529.23 212.83 0 -2 -9 8350.73 198.93 0 2 10 4201.49 110.17 0 2 -10 4126.57 114.45 0 -2 10 4312.00 128.06 0 -2 -10 4267.09 110.97 0 2 11 1606.56 53.15 0 2 -11 1583.35 57.11 0 -2 11 1635.28 59.51 0 -2 -11 1594.60 52.02 0 2 -12 30.22 17.15 0 2 12 27.62 13.44 0 -2 -12 40.08 21.09 0 -2 12 31.62 17.90 0 2 13 1571.65 65.45 0 2 -13 1517.99 60.77 0 -2 13 1560.39 62.81 0 -2 -13 1546.49 55.13 0 2 14 1916.69 68.65 0 2 -14 1890.88 72.41 0 -2 -14 1874.83 66.23 0 -2 14 1932.78 88.72 0 2 15 3473.65 110.58 0 2 -15 3350.95 112.40 0 -2 -15 3354.57 105.10 0 -2 15 3496.02 118.47 0 2 16 27.02 20.10 0 2 -16 34.63 36.96 0 -2 16 12.85 25.38 0 -2 -16 18.12 29.34 0 2 17 3327.55 113.75 0 2 -17 3088.11 111.99 0 -2 17 3269.86 121.38 0 -2 -17 3232.95 107.67 0 2 -18 1035.15 60.89 0 2 18 1063.19 58.75 0 -2 18 1051.60 86.10 0 -2 -18 1032.14 54.09 0 2 19 1740.91 80.29 0 2 -19 1647.02 80.63 0 -2 19 1667.99 87.33 0 -2 -19 1689.07 74.74 0 2 20 16.57 42.50 0 2 -20 21.49 30.41 0 -2 20 41.30 34.47 0 -2 -20 -2.09 39.69 0 3 0 0.83 2.55 0 3 0 1.13 8.04 0 -3 0 0.13 11.71 0 -3 0 1.36 3.15 0 3 1 -2.44 6.00 0 3 -1 0.59 2.12 0 3 -1 -1.98 6.84 0 3 1 -0.04 0.19 0 3 1 0.28 0.30 0 -3 1 0.08 2.49 0 -3 -1 2.87 6.83 0 -3 1 0.63 8.27 0 3 -2 2.37 12.34 0 3 -2 0.97 3.69 0 -3 -2 1.31 8.59 0 -3 2 1.21 4.33 0 -3 2 0.53 6.49 0 3 3 0.18 1.01 0 3 -3 -0.90 4.14 0 3 -3 1.25 6.63 0 -3 -3 0.93 1.69 0 -3 3 1.44 7.71 0 -3 3 0.03 6.01 0 -3 -3 1.94 7.70 0 3 4 -0.01 1.59 0 3 -4 -0.64 4.24 0 3 -4 -0.73 5.45 0 -3 -4 0.47 1.77 0 -3 4 -1.03 4.82 0 3 -5 0.50 7.31 0 3 -5 -0.87 6.21 0 3 5 1.27 4.62 0 -3 5 -0.69 7.01 0 -3 -5 1.57 3.24 0 3 -6 0.76 6.88 0 3 6 1.93 5.75 0 -3 6 0.45 7.84 0 -3 -6 0.48 4.01 0 3 7 0.04 3.94 0 3 -7 2.06 6.97 0 -3 -7 -1.35 4.09 0 -3 7 -0.02 7.85 0 3 -8 0.24 14.14 0 3 8 2.37 5.33 0 -3 8 1.99 15.53 0 -3 -8 -0.16 5.69 0 3 9 0.94 5.95 0 3 -9 1.54 9.16 0 -3 9 -0.58 10.17 0 -3 -9 0.44 6.04 0 3 10 -1.48 6.86 0 3 -10 -0.67 10.29 0 -3 -10 0.34 6.89 0 -3 10 -0.46 11.04 0 3 11 1.81 11.76 0 3 -11 -0.54 10.98 0 -3 -11 -0.56 7.68 0 -3 11 -2.39 11.70 0 3 -12 0.77 24.38 0 3 12 -5.42 10.35 0 -3 12 2.02 15.89 0 -3 -12 -2.61 10.12 0 3 -13 -0.10 16.51 0 3 13 -2.27 11.60 0 -3 13 -3.56 27.77 0 -3 -13 -6.15 11.28 0 3 14 -1.47 10.40 0 3 -14 5.14 14.54 0 -3 14 0.94 15.33 0 -3 -14 -0.72 10.19 0 3 -15 1.73 15.39 0 3 15 -2.98 17.81 0 -3 15 -6.54 16.29 0 -3 -15 2.71 10.80 0 3 16 -0.03 14.44 0 3 -16 -6.83 31.56 0 -3 -16 -0.62 13.43 0 -3 16 -0.84 21.08 0 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3815.39 102.59 0 4 6 3697.85 81.29 0 4 -6 3822.53 108.16 0 -4 6 3797.36 99.94 0 -4 -6 3805.23 82.69 0 4 -7 3826.00 101.32 0 4 -7 3976.80 107.26 0 4 7 3876.81 88.87 0 -4 7 3894.59 105.23 0 -4 -7 3958.95 89.69 0 4 -8 2948.79 84.23 0 4 8 2973.84 72.95 0 4 -8 2966.93 85.74 0 -4 -8 2993.53 75.78 0 -4 8 3010.70 87.60 0 4 -9 2247.32 70.25 0 4 9 2229.73 59.72 0 4 -9 2352.59 72.57 0 -4 9 2337.73 74.40 0 -4 -9 2234.25 59.23 0 4 10 4222.48 107.03 0 4 -10 4250.43 120.19 0 -4 -10 4166.80 105.19 0 -4 10 4207.56 121.88 0 4 -11 1557.15 69.32 0 4 11 1586.47 49.94 0 -4 11 1558.77 72.09 0 -4 -11 1579.48 49.14 0 4 12 1002.13 44.83 0 4 -12 1013.80 47.40 0 -4 -12 1000.11 37.44 0 -4 12 1052.38 51.38 0 4 -13 1553.84 64.16 0 4 13 1562.45 54.90 0 -4 13 1582.42 68.12 0 -4 -13 1553.01 52.77 0 4 -14 4791.23 149.08 0 4 14 4945.48 139.96 0 -4 -14 4933.99 142.86 0 -4 14 5098.72 160.41 0 4 15 539.76 33.45 0 4 -15 538.47 43.70 0 -4 15 540.59 46.12 0 -4 -15 540.27 31.47 0 4 16 386.68 31.14 0 4 -16 388.26 41.66 0 -4 -16 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12 4 -15 1915.48 82.43 12 4 -15 2009.93 83.95 12 -4 -15 2141.57 85.93 12 -4 -15 1877.01 72.15 12 -4 -15 1937.94 62.47 12 4 -14 2525.70 111.18 12 4 -14 2792.78 103.71 12 -4 -14 2781.12 88.41 12 -4 -14 2829.71 92.00 12 4 -13 2198.70 86.72 12 4 -13 2443.08 92.89 12 -4 -13 2377.62 72.04 12 -4 -13 2490.47 82.14 12 4 -12 623.36 43.05 12 4 -12 571.13 57.17 12 -4 -12 652.46 35.31 12 4 -11 2628.77 94.23 -12 4 11 2574.53 77.43 12 -4 -11 2789.54 86.31 -12 4 10 1955.97 69.96 -12 4 10 1855.24 61.69 12 4 -10 1801.60 71.25 12 -4 -10 2003.21 67.23 12 4 -9 1299.20 68.70 -12 4 9 1464.08 56.98 -12 4 9 1452.87 54.35 -12 -4 9 1433.94 37.38 12 -4 -9 1494.90 54.97 -12 4 8 1102.33 47.78 12 4 -8 936.07 46.53 -12 4 8 1060.28 46.48 12 -4 -8 1135.41 55.83 -12 -4 8 1066.74 33.61 -12 4 7 1104.05 48.04 -12 4 7 1022.65 45.47 12 4 -7 841.08 42.69 12 -4 -7 1011.11 42.77 -12 -4 7 1045.36 34.80 12 4 -6 2957.96 95.77 -12 4 6 3524.36 106.89 -12 4 6 3562.08 110.07 -12 -4 6 3749.75 102.84 12 -4 -6 3443.55 102.35 -12 -4 6 3346.61 106.62 -12 4 5 1427.90 57.50 -12 4 5 1467.62 66.19 12 4 -5 1250.10 52.72 12 -4 -5 1448.36 54.56 -12 -4 5 1427.18 57.78 12 4 -4 175.94 22.67 -12 4 4 173.28 23.10 -12 4 4 192.87 24.65 -12 -4 4 184.42 37.11 12 -4 -4 200.09 23.01 -12 4 3 921.33 42.27 12 4 -3 851.78 41.89 -12 4 3 923.54 45.67 -12 -4 3 916.49 44.78 12 -4 -3 938.38 54.34 -12 4 2 3887.88 117.23 12 4 -2 3684.30 112.54 -12 4 2 3941.60 131.91 12 -4 -2 3875.96 117.30 -12 -4 2 3833.94 115.82 -12 4 1 670.84 41.33 -12 4 1 661.32 37.45 12 4 -1 646.93 36.76 -12 -4 1 639.67 37.58 12 -4 -1 649.91 38.73 12 4 0 717.40 51.12 -12 4 0 730.90 43.78 -12 4 0 740.96 41.63 -12 -4 0 747.80 53.06 12 -4 0 752.31 43.16 -12 4 -1 1931.12 73.15 12 4 1 1890.70 81.62 -12 4 -1 1968.89 77.74 12 -4 1 1923.18 74.45 -12 -4 -1 1959.56 71.71 12 4 2 2422.21 85.31 -12 4 -2 2535.62 90.52 -12 4 -2 2628.64 96.61 -12 -4 -2 2516.72 85.63 12 -4 2 2536.80 92.04 -12 4 -3 1144.43 55.52 12 4 3 1110.61 52.38 12 -4 3 1126.65 57.59 -12 -4 -3 1116.09 52.55 -12 4 -4 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123.19 40.32 -19 -3 6 146.39 46.37 -19 3 5 262.23 33.22 19 3 -5 207.77 42.18 -19 3 5 251.02 44.38 -19 -3 5 228.97 45.90 19 -3 -5 225.22 43.47 -19 3 4 432.41 52.19 -19 3 4 405.64 40.33 19 3 -4 312.79 50.32 19 -3 -4 412.52 48.97 -19 -3 4 367.45 52.07 19 4 -13 0.56 27.37 19 -4 -13 5.15 22.42 19 4 -12 1.09 25.63 -19 4 12 1.73 24.66 19 -4 -12 5.59 22.61 -19 4 11 1.07 15.54 19 4 -11 -2.13 38.44 -19 4 11 10.35 23.94 19 -4 -11 -2.80 21.97 -19 4 10 -2.23 22.89 -19 4 10 2.47 16.41 19 4 -10 -3.24 23.14 19 -4 -10 -5.22 21.26 19 4 -9 2.13 35.86 -19 4 9 -0.32 17.73 -19 4 9 4.95 34.79 19 -4 -9 -6.34 21.70 -19 4 8 3.61 18.19 19 4 -8 -4.51 18.08 -19 4 8 -5.31 14.47 19 -4 -8 9.18 17.65 -19 -4 8 0.14 20.55 -19 4 7 4.38 17.14 -19 4 7 -3.24 21.62 19 4 -7 2.08 22.09 19 -4 -7 -2.52 21.20 -19 -4 7 0.47 23.49 -19 4 6 -3.99 24.03 -19 4 6 -1.52 19.71 19 4 -6 3.85 23.76 19 -4 -6 -0.31 23.07 -19 -4 6 -7.49 25.84 20 0 -14 172.43 42.49 20 0 -13 -8.36 32.06 20 0 -12 1940.99 93.23 -20 0 11 -1.42 32.31 20 0 -11 -7.79 29.91 20 0 -10 994.51 67.09 -20 0 10 1068.98 99.50 -20 0 9 -8.69 34.95 20 0 -9 -9.64 31.65 20 0 -8 1136.41 72.34 -20 0 8 1240.16 104.02 20 0 -7 -1.64 24.56 -20 0 7 0.73 11.61 -20 0 7 -6.62 28.42 -20 0 6 878.75 45.60 20 0 -6 846.45 64.12 -20 0 6 864.19 93.75 20 1 -14 2.78 22.05 20 -1 -14 -2.61 20.23 20 1 -13 12.05 29.08 20 -1 -13 -0.09 27.32 20 1 -12 7.58 29.34 -20 1 12 4.71 31.68 20 -1 -12 12.33 43.52 -20 1 11 -1.66 28.86 20 1 -11 4.69 26.55 20 -1 -11 3.47 25.59 -20 -1 11 2.83 29.93 -20 1 10 0.61 27.85 20 1 -10 -3.63 25.32 -20 -1 10 -1.03 28.64 20 -1 -10 -4.09 40.33 -20 1 9 -8.17 30.12 20 1 -9 -5.01 42.48 -20 -1 9 -5.03 31.19 20 -1 -9 -0.39 26.88 -20 1 8 -0.84 13.10 -20 1 8 -4.66 27.11 20 1 -8 2.16 24.64 20 -1 -8 -2.05 24.26 -20 -1 8 -3.49 27.75 -20 1 7 1.27 29.54 -20 1 7 -1.58 14.83 20 1 -7 -3.49 42.26 20 -1 -7 -2.44 26.80 -20 -1 7 -14.30 29.17 -20 1 6 -0.11 15.25 -20 1 6 14.86 28.40 20 1 -6 10.40 26.56 20 -1 -6 -5.24 26.57 -20 -1 6 -3.12 29.07 20 2 -13 2043.36 103.24 20 -2 -13 2231.07 123.91 -20 2 12 0.93 32.93 20 2 -12 1.74 32.92 20 -2 -12 10.11 30.58 -20 2 11 2478.79 113.13 20 2 -11 2168.57 102.29 20 -2 -11 2396.04 126.08 20 2 -10 347.78 51.99 -20 2 10 355.25 55.24 20 -2 -10 366.14 50.93 -20 -2 10 413.28 57.88 -20 2 9 1436.89 69.94 -20 2 9 1510.63 111.08 20 2 -9 1262.97 77.25 -20 -2 9 1462.25 87.71 20 -2 -9 1407.38 103.37 -20 2 8 83.93 42.74 20 2 -8 72.75 40.51 -20 2 8 107.72 34.47 20 -2 -8 79.12 38.54 -20 -2 8 77.94 44.50 -20 2 7 1188.38 56.95 20 2 -7 1001.93 68.92 -20 2 7 1195.89 104.07 20 -2 -7 1112.81 72.93 -20 -2 7 1160.77 77.61 ; loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 Gd1 Gd 0.5 0.40610(3) 0.25 0.00733(11) Uani 1 2 d S T P Cr1 Cr 0.75 0.75 0.5 0.00818(19) Uani 1 2 d S . P O3 O 0.5612(2) 0.1924(4) 0.2133(2) 0.0171(6) Uani 1 1 d D . . O2 O 0.3813(2) 0.3332(3) 0.1182(2) 0.0186(7) Uani 1 1 d D . . O4 O 0.5 0.9283(5) 0.25 0.0309(12) Uani 1 2 d DS T P O1 O 0.6147(2) 0.4715(3) 0.21023(19) 0.0133(6) Uani 1 1 d . . . N3 N 0.6952(4) 1.0707(5) 0.4334(3) 0.0288(10) Uani 1 1 d . . . N2 N 0.8898(3) 0.7147(5) 0.4156(2) 0.0200(8) Uani 1 1 d . . . N1 N 0.5806(3) 0.6214(4) 0.3385(2) 0.0127(7) Uani 1 1 d . . . N4 N 0.7287(3) 0.7958(4) 0.2017(2) 0.0148(7) Uani 1 1 d D . . C2 C 0.8414(3) 0.7308(5) 0.4470(3) 0.0133(8) Uani 1 1 d . . . C3 C 0.7162(3) 0.9559(5) 0.4566(3) 0.0156(8) Uani 1 1 d . . . C1 C 0.6404(3) 0.6732(4) 0.3944(3) 0.0118(8) Uani 1 1 d . . . C5 C 0.6327(3) 0.5880(4) 0.1813(3) 0.0106(8) Uani 1 1 d . . . C8 C 0.6780(3) 0.8439(5) 0.1249(3) 0.0199(9) Uani 1 1 d . . . C7 C 0.6017(3) 0.7626(6) 0.0731(3) 0.0204(10) Uani 1 1 d . . . C6 C 0.5794(3) 0.6384(5) 0.1005(3) 0.0170(9) Uani 1 1 d . . . C4 C 0.7099(3) 0.6753(5) 0.2305(3) 0.0128(8) Uani 1 1 d . . . H2A H 0.347(4) 0.394(5) 0.075(2) 0.015 Uiso 1 1 d D U . H2B H 0.351(4) 0.244(3) 0.103(3) 0.015 Uiso 1 1 d D U . H3A H 0.570(4) 0.193(6) 0.166(2) 0.015 Uiso 1 1 d D U . H3B H 0.544(4) 0.100(3) 0.222(4) 0.015 Uiso 1 1 d D U . H8 H 0.699(4) 0.930(6) 0.109(4) 0.019(14) Uiso 1 1 d . . . H4 H 0.746(5) 0.651(7) 0.284(4) 0.029(16) Uiso 1 1 d . . . H6 H 0.528(4) 0.583(6) 0.066(4) 0.019(15) Uiso 1 1 d . . . H4A H 0.543(3) 0.862(5) 0.286(3) 0.022 Uiso 1 1 d D U . H7 H 0.567(5) 0.796(8) 0.018(4) 0.037(18) Uiso 1 1 d . . . H4N H 0.776(3) 0.852(6) 0.233(3) 0.025(15) Uiso 1 1 d 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 Gd1 0.00773(15) 0.00574(15) 0.00752(15) 0 0.00245(11) 0 Cr1 0.0093(4) 0.0064(4) 0.0070(4) -0.0008(3) 0.0019(3) -0.0005(3) O3 0.0226(17) 0.0178(16) 0.0143(16) -0.0007(12) 0.0111(13) -0.0013(13) O2 0.0206(17) 0.0140(16) 0.0120(16) -0.0029(12) -0.0013(13) -0.0034(12) O4 0.041(3) 0.011(2) 0.040(3) 0 0.017(3) 0 O1 0.0124(14) 0.0141(15) 0.0130(15) 0.0007(11) 0.0053(12) -0.0026(11) N3 0.035(3) 0.017(2) 0.030(2) 0.0063(18) 0.010(2) 0.0033(18) N2 0.0165(19) 0.029(2) 0.0126(18) -0.0011(16) 0.0048(16) 0.0003(16) N1 0.0121(17) 0.0115(17) 0.0133(18) -0.0019(13) 0.0043(15) 0.0000(13) N4 0.0116(17) 0.0123(18) 0.0186(19) -0.0005(14) 0.0050(15) -0.0054(13) C2 0.0127(19) 0.013(2) 0.0091(19) -0.0005(15) 0.0007(16) -0.0040(15) C3 0.017(2) 0.013(2) 0.015(2) 0.0000(16) 0.0050(17) -0.0039(16) C1 0.0128(19) 0.0107(19) 0.012(2) 0.0001(15) 0.0056(16) 0.0006(15) C5 0.0097(18) 0.0087(19) 0.015(2) -0.0010(14) 0.0063(16) 0.0037(14) C8 0.018(2) 0.021(2) 0.021(2) 0.0068(18) 0.0087(19) 0.0001(18) C7 0.016(2) 0.026(3) 0.016(2) 0.0067(18) 0.0041(18) 0.0010(18) C6 0.012(2) 0.025(2) 0.011(2) 0.0013(17) 0.0023(17) -0.0052(17) C4 0.0108(19) 0.014(2) 0.012(2) -0.0007(15) 0.0042(16) 0.0058(15) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.006 '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 O1 Gd1 O1 149.39(15) 2_655 . O1 Gd1 O2 90.43(12) 2_655 . O1 Gd1 O2 98.17(11) . . O1 Gd1 O2 98.16(11) 2_655 2_655 O1 Gd1 O2 90.43(12) . 2_655 O2 Gd1 O2 147.09(16) . 2_655 O1 Gd1 O3 70.67(11) 2_655 2_655 O1 Gd1 O3 139.77(11) . 2_655 O2 Gd1 O3 79.01(11) . 2_655 O2 Gd1 O3 74.13(11) 2_655 2_655 O1 Gd1 O3 139.77(11) 2_655 . O1 Gd1 O3 70.67(11) . . O2 Gd1 O3 74.13(11) . . O2 Gd1 O3 79.01(11) 2_655 . O3 Gd1 O3 70.01(15) 2_655 . O1 Gd1 N1 80.74(11) 2_655 . O1 Gd1 N1 75.11(11) . . O2 Gd1 N1 144.14(11) . . O2 Gd1 N1 68.76(11) 2_655 . O3 Gd1 N1 128.67(11) 2_655 . O3 Gd1 N1 132.18(11) . . O1 Gd1 N1 75.11(11) 2_655 2_655 O1 Gd1 N1 80.74(11) . 2_655 O2 Gd1 N1 68.76(11) . 2_655 O2 Gd1 N1 144.14(11) 2_655 2_655 O3 Gd1 N1 132.18(11) 2_655 2_655 O3 Gd1 N1 128.67(11) . 2_655 N1 Gd1 N1 75.38(17) . 2_655 C3 Cr1 C3 180 . 7_666 C3 Cr1 C1 89.85(17) . . C3 Cr1 C1 90.15(17) 7_666 . C3 Cr1 C1 90.15(17) . 7_666 C3 Cr1 C1 89.85(17) 7_666 7_666 C1 Cr1 C1 180 . 7_666 C3 Cr1 C2 88.82(18) . 7_666 C3 Cr1 C2 91.18(18) 7_666 7_666 C1 Cr1 C2 89.30(16) . 7_666 C1 Cr1 C2 90.70(16) 7_666 7_666 C3 Cr1 C2 91.18(18) . . C3 Cr1 C2 88.82(18) 7_666 . C1 Cr1 C2 90.70(16) . . C1 Cr1 C2 89.30(16) 7_666 . C2 Cr1 C2 180 7_666 . Gd1 O3 H3A 119(3) . . Gd1 O3 H3B 121(4) . . H3A O3 H3B 111(5) . . Gd1 O2 H2A 126(3) . . Gd1 O2 H2B 128(3) . . H2A O2 H2B 105(5) . . C5 O1 Gd1 133.8(3) . . C1 N1 Gd1 152.1(3) . . C4 N4 C8 123.8(4) . . C4 N4 H4N 122(4) . . C8 N4 H4N 114(4) . . N2 C2 Cr1 176.8(4) . . N3 C3 Cr1 177.8(5) . . N1 C1 Cr1 175.2(4) . . O1 C5 C4 120.8(4) . . O1 C5 C6 124.4(4) . . C4 C5 C6 114.8(4) . . N4 C8 C7 117.8(4) . . N4 C8 H8 118(4) . . C7 C8 H8 125(4) . . C6 C7 C8 120.3(4) . . C6 C7 H7 122(4) . . C8 C7 H7 117(4) . . C7 C6 C5 121.8(4) . . C7 C6 H6 121(4) . . C5 C6 H6 118(4) . . N4 C4 C5 121.4(4) . . N4 C4 H4 119(4) . . C5 C4 H4 119(4) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Gd1 O1 2.317(3) 2_655 Gd1 O1 2.317(3) . Gd1 O2 2.406(3) . Gd1 O2 2.406(3) 2_655 Gd1 O3 2.439(3) 2_655 Gd1 O3 2.439(3) . Gd1 N1 2.544(4) . Gd1 N1 2.544(4) 2_655 Cr1 C3 2.060(5) . Cr1 C3 2.060(5) 7_666 Cr1 C1 2.072(4) . Cr1 C1 2.072(4) 7_666 Cr1 C2 2.072(5) 7_666 Cr1 C2 2.072(5) . O3 H3A 0.93(2) . O3 H3B 0.94(2) . O2 H2A 0.93(2) . O2 H2B 0.94(2) . O4 H4A 0.94(2) . O1 C5 1.293(5) . N3 C3 1.148(7) . N2 C2 1.151(6) . N1 C1 1.148(6) . N4 C4 1.330(6) . N4 C8 1.345(6) . N4 H4N 0.89(2) . C5 C4 1.416(6) . C5 C6 1.417(6) . C8 C7 1.389(7) . C8 H8 0.96(6) . C7 C6 1.370(7) . C7 H7 0.96(7) . C6 H6 0.94(6) . C4 H4 0.92(7) . 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 Gd1 O1 C5 C4 107.0(4) Gd1 O1 C5 C6 -73.4(6) C4 N4 C8 C7 0.1(7) N4 C8 C7 C6 0.4(8) C8 C7 C6 C5 -0.3(8) O1 C5 C6 C7 -180.0(4) C4 C5 C6 C7 -0.4(7) C8 N4 C4 C5 -0.8(7) O1 C5 C4 N4 -179.5(4) C6 C5 C4 N4 0.9(6)