# Electronic Supplementary Material (ESI) for Materials Horizons # This journal is © The Royal Society of Chemistry 2014 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_coadipate_copiedfromrt _audit_creation_date 2013-12-11 _audit_creation_method ; Olex2 1.2 (compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4720) ; _shelxl_version_number 2013-4 _chemical_name_common 'Co adipate' _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C6 H8 Co O4' _chemical_formula_sum 'C6 H8 Co O4' _chemical_formula_weight 203.05 _chemical_melting_point ? _chemical_oxdiff_formula 'Co C6 H8 O4' 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _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. ; _space_group_crystal_system monoclinic _space_group_IT_number 13 _space_group_name_H-M_alt 'P 1 2/c 1' _space_group_name_Hall '-P 2yc' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' _cell_length_a 16.1473(8) _cell_length_b 4.7928(2) _cell_length_c 9.2488(5) _cell_angle_alpha 90 _cell_angle_beta 90.212(5) _cell_angle_gamma 90 _cell_volume 715.77(6) _cell_formula_units_Z 4 _cell_measurement_reflns_used 981 _cell_measurement_temperature 10(2) _cell_measurement_theta_max 26.8920 _cell_measurement_theta_min 4.4250 _exptl_absorpt_coefficient_mu 2.355 _exptl_absorpt_correction_T_max 0.962 _exptl_absorpt_correction_T_min 0.678 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) ; _exptl_crystal_colour 'dark purple' _exptl_crystal_density_diffrn 1.884 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description platelet _exptl_crystal_F_000 412 _exptl_crystal_size_max 0.2177 _exptl_crystal_size_mid 0.1629 _exptl_crystal_size_min 0.0162 _exptl_special_details ; ? ; _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0311 _diffrn_reflns_av_unetI/netI 0.0601 _diffrn_reflns_Laue_measured_fraction_full 0.988 _diffrn_reflns_Laue_measured_fraction_max 0.852 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 2444 _diffrn_reflns_point_group_measured_fraction_full 0.988 _diffrn_reflns_point_group_measured_fraction_max 0.852 _diffrn_reflns_theta_full 26.340 _diffrn_reflns_theta_max 28.876 _diffrn_reflns_theta_min 3.786 _diffrn_ambient_temperature 10(2) _diffrn_detector_area_resol_mean 15.9745 _diffrn_measured_fraction_theta_full 0.988 _diffrn_measured_fraction_theta_max 0.852 _diffrn_measurement_device_type 'Xcalibur, Sapphire3, Gemini' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 -0.0189208000 _diffrn_orient_matrix_UB_12 -0.1054421000 _diffrn_orient_matrix_UB_13 0.0421931000 _diffrn_orient_matrix_UB_21 -0.0396312000 _diffrn_orient_matrix_UB_22 0.0473883000 _diffrn_orient_matrix_UB_23 -0.0223759000 _diffrn_orient_matrix_UB_31 0.0012710000 _diffrn_orient_matrix_UB_32 -0.0923083000 _diffrn_orient_matrix_UB_33 -0.0600283000 _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'Enhance (Mo) X-ray Source' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 1345 _reflns_number_total 1605 _reflns_odcompleteness_completeness 98.71 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 26.32 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) ; _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2008)' _computing_structure_solution 'SIR2011 (Burla 2012)' _refine_diff_density_max 1.152 _refine_diff_density_min -0.715 _refine_diff_density_rms 0.158 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.178 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 100 _refine_ls_number_reflns 1605 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0847 _refine_ls_R_factor_gt 0.0725 _refine_ls_restrained_S_all 1.178 _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^)+(0.0657P)^2^+6.0970P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1898 _refine_ls_wR_factor_ref 0.1986 _refine_special_details ; ? ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H,H) groups 2.a Secondary CH2 refined with riding coordinates: C4(H4A,H4B), C3(H3A,H3B), C2(H2A,H2B), C5(H5A,H5B) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary ? _atom_sites_solution_secondary ? 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 Co1 Co 0.24867(6) 0.0360(2) 0.77914(10) 0.0231(3) Uani 1 1 d . . . . . O3 O 0.2188(3) 0.4286(12) 0.7626(7) 0.0381(14) Uani 1 1 d . . . . . O1 O 0.2773(4) 0.0112(12) 0.9858(6) 0.0388(14) Uani 1 1 d . . . . . C6 C 0.1579(5) 0.5562(16) 0.7065(8) 0.0310(16) Uani 1 1 d . . . . . C4 C 0.0315(4) 0.5830(15) 0.5422(8) 0.0288(16) Uani 1 1 d . . . . . H4A H 0.0596 0.7098 0.4769 0.035 Uiso 1 1 calc R . . . . H4B H 0.0030 0.6947 0.6139 0.035 Uiso 1 1 calc R . . . . C3 C 0.4690(5) 0.4249(17) 1.0468(8) 0.0305(16) Uani 1 1 d . . . . . H3A H 0.4975 0.2816 1.1018 0.037 Uiso 1 1 calc R . . . . H3B H 0.4456 0.5565 1.1150 0.037 Uiso 1 1 calc R . . . . C1 C 0.3393(5) 0.1230(17) 1.0469(8) 0.0294(15) Uani 1 1 d . . . . . C2 C 0.3997(5) 0.2917(18) 0.9619(8) 0.0352(17) Uani 1 1 d . . . . . H2A H 0.3694 0.4380 0.9120 0.042 Uiso 1 1 calc R . . . . H2B H 0.4239 0.1722 0.8887 0.042 Uiso 1 1 calc R . . . . C5 C 0.0948(5) 0.4055(17) 0.6168(9) 0.0371(19) Uani 1 1 d . . . . . H5A H 0.1237 0.2978 0.5440 0.045 Uiso 1 1 calc R . . . . H5B H 0.0660 0.2744 0.6787 0.045 Uiso 1 1 calc R . . . . O2 O 0.3478(3) 0.1101(13) 1.1844(6) 0.0361(13) Uani 1 1 d . . . . . O4 O 0.1499(3) 0.8193(12) 0.7218(6) 0.0371(13) 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 Co1 0.0203(5) 0.0230(5) 0.0258(5) -0.0030(4) -0.0043(3) 0.0013(4) O3 0.030(3) 0.030(3) 0.054(4) -0.005(3) -0.018(3) 0.002(2) O1 0.046(3) 0.041(3) 0.029(3) 0.001(2) -0.008(2) -0.007(3) C6 0.029(4) 0.030(4) 0.034(4) 0.002(3) -0.008(3) -0.001(3) C4 0.025(3) 0.027(4) 0.034(4) -0.001(3) -0.011(3) -0.001(3) C3 0.031(4) 0.035(4) 0.026(3) 0.001(3) 0.000(3) -0.006(3) C1 0.031(4) 0.030(4) 0.027(3) 0.000(3) -0.006(3) 0.000(3) C2 0.041(4) 0.036(4) 0.029(4) 0.003(3) -0.005(3) -0.009(4) C5 0.037(4) 0.029(4) 0.046(5) -0.007(3) -0.019(4) 0.004(3) O2 0.029(3) 0.048(3) 0.030(3) 0.012(3) -0.004(2) -0.007(3) O4 0.027(3) 0.030(3) 0.054(3) -0.012(3) -0.017(2) 0.002(2) _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 Co1 O3 1.948(6) . ? Co1 O1 1.969(6) . ? Co1 O2 1.957(5) 4 ? Co1 O4 1.974(5) 1_545 ? O3 C6 1.268(9) . ? O1 C1 1.267(9) . ? C6 C5 1.497(10) . ? C6 O4 1.275(9) . ? C4 C4 1.508(13) 3_566 ? C4 C5 1.496(10) . ? C3 C3 1.509(14) 3_667 ? C3 C2 1.507(10) . ? C1 C2 1.493(11) . ? C1 O2 1.280(9) . ? O2 Co1 1.957(5) 4_556 ? O4 Co1 1.974(5) 1_565 ? 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 O3 Co1 O1 101.1(3) . . ? O3 Co1 O2 120.9(3) . 4 ? O3 Co1 O4 106.7(2) . 1_545 ? O1 Co1 O4 114.6(3) . 1_545 ? O2 Co1 O1 102.9(2) 4 . ? O2 Co1 O4 110.6(2) 4 1_545 ? C6 O3 Co1 133.6(5) . . ? C1 O1 Co1 126.1(5) . . ? O3 C6 C5 121.3(7) . . ? O3 C6 O4 120.6(7) . . ? O4 C6 C5 118.0(7) . . ? C5 C4 C4 113.4(8) . 3_566 ? C2 C3 C3 113.4(8) . 3_667 ? O1 C1 C2 120.7(6) . . ? O1 C1 O2 120.3(7) . . ? O2 C1 C2 118.8(6) . . ? C1 C2 C3 116.1(6) . . ? C4 C5 C6 116.3(7) . . ? C1 O2 Co1 112.2(5) . 4_556 ? C6 O4 Co1 117.9(5) . 1_565 ? _shelx_res_file ; TITL 20101022CosuccadiRT in P2/c #13 CELL 0.71073 16.1473 4.7928 9.2488 90 90.212 90 ZERR 4 0.0008 0.0002 0.0005 0 0.005 0 LATT 1 SYMM -X,+Y,0.5-Z SFAC C H O Co UNIT 24 32 16 4 L.S. 3 PLAN 5 REM reset to P2/c #13 BOND fmap 2 acta 52.681 OMIT 3 0 2 OMIT -5 1 4 OMIT 7 2 2 OMIT 5 2 2 OMIT 5 0 2 OMIT -8 2 1 REM C:/Paul/SC_XRD/ISIS_singlecrystal_XRD/Saines/Coadipate0502/struct/ole REM x2_Coadipate0502_beta90/Coadipate0502.hkl WGHT 0.065700 6.097000 FVAR 3.86400 CO1 4 0.248668 0.036002 0.779143 11.00000 0.02033 0.02299 = 0.02582 -0.00304 -0.00430 0.00134 O3 3 0.218818 0.428641 0.762594 11.00000 0.02989 0.03019 = 0.05400 -0.00480 -0.01834 0.00222 O1 3 0.277284 0.011209 0.985844 11.00000 0.04632 0.04069 = 0.02924 0.00125 -0.00790 -0.00714 C6 1 0.157875 0.556236 0.706458 11.00000 0.02894 0.03024 = 0.03373 0.00246 -0.00780 -0.00080 C4 1 0.031522 0.583033 0.542222 11.00000 0.02493 0.02689 = 0.03447 -0.00140 -0.01091 -0.00051 AFIX 23 H4A 2 0.059568 0.709759 0.476910 11.00000 -1.20000 H4B 2 0.002981 0.694684 0.613933 11.00000 -1.20000 AFIX 0 C3 1 0.468982 0.424893 1.046801 11.00000 0.03084 0.03478 = 0.02584 0.00083 -0.00010 -0.00580 AFIX 23 H3A 2 0.497497 0.281631 1.101844 11.00000 -1.20000 H3B 2 0.445564 0.556544 1.115013 11.00000 -1.20000 AFIX 0 C1 1 0.339287 0.123028 1.046889 11.00000 0.03144 0.03029 = 0.02656 -0.00049 -0.00641 -0.00001 C2 1 0.399664 0.291715 0.961886 11.00000 0.04080 0.03588 = 0.02880 0.00295 -0.00518 -0.00858 AFIX 23 H2A 2 0.369425 0.437991 0.912028 11.00000 -1.20000 H2B 2 0.423876 0.172183 0.888722 11.00000 -1.20000 AFIX 0 C5 1 0.094776 0.405490 0.616811 11.00000 0.03673 0.02891 = 0.04552 -0.00745 -0.01862 0.00394 AFIX 23 H5A 2 0.123728 0.297771 0.544001 11.00000 -1.20000 H5B 2 0.065971 0.274386 0.678712 11.00000 -1.20000 AFIX 0 O2 3 0.347801 0.110130 1.184392 11.00000 0.02944 0.04844 = 0.03030 0.01194 -0.00353 -0.00724 O4 3 0.149922 0.819290 0.721793 11.00000 0.02686 0.03027 = 0.05411 -0.01244 -0.01688 0.00247 HKLF 4 REM 20101022CosuccadiRT in P2/c #13 REM R1 = 0.0725 for 1345 Fo > 4sig(Fo) and 0.0847 for all 1605 data REM 100 parameters refined using 0 restraints END WGHT 0.0657 6.0969 REM Highest difference peak 1.152, deepest hole -0.715, 1-sigma level 0.158 Q1 1 0.2220 0.0237 0.9878 11.00000 0.05 1.15 Q2 1 0.3391 0.4507 1.2026 11.00000 0.05 1.09 Q3 1 0.2889 0.4418 0.7729 11.00000 0.05 1.08 Q4 1 0.0981 0.7012 0.4493 11.00000 0.05 0.81 Q5 1 0.1638 0.8740 0.5535 11.00000 0.05 0.81 ; _shelx_res_checksum 10552 _shelx_hkl_file ; 0 0 -2 89471.4 1942.70 2 0 0 -3-54.8383 68.5437 2 0 0 -4 194864. 4192.00 2 0 0 4 195711. 4195.26 2 0 0 -5-129.421 89.3075 2 0 0 -6 7780.08 598.869 2 0 0 -7 90.2569 106.667 2 0 0 -8 34.1487 83.3819 2 0 0 -9 168.609 167.195 2 0 0 -10 165.197 99.8737 2 0 0 -11-172.187 148.410 2 0 0 -12 5266.23 755.325 2 0 1 1 1050.17 112.840 1 0 -1 -1 1057.81 105.639 1 0 -1 -2 64692.0 1510.29 1 0 1 2 67421.8 1515.87 2 0 1 -2 64135.3 1622.21 2 0 1 2 61818.3 1507.52 1 0 -1 -2 63742.3 1509.67 2 0 1 3 43.2048 61.6725 1 0 1 -3-3.91383 52.4374 2 0 -1 -3 68.2186 64.9792 2 0 1 3 47.0326 37.1217 2 0 -1 -3 62.5930 61.3753 1 0 -1 -4 47396.3 1408.45 2 0 1 4 46295.4 1424.08 1 0 1 4 46125.7 1347.25 2 0 1 -4 46557.5 1500.93 2 0 -1 -5 135.404 87.9637 2 0 1 -5 74.5266 123.167 2 0 -1 -6 191.230 115.954 2 0 1 -6 153.406 154.010 2 0 -1 -7 2848.09 395.085 2 0 1 -7 2230.89 376.814 2 0 1 -8 558.321 229.469 2 0 -1 -8-107.685 118.398 2 0 1 -9 583.925 206.983 2 0 -1 -9 796.597 250.161 2 0 1 -10 1692.99 394.188 2 0 -1 -10 2343.54 444.181 2 0 1 -11 305.156 223.511 2 0 -1 -11 234.040 215.890 2 0 -1 -12 183.930 152.283 2 0 -2 0 152018. 3269.64 1 0 -2 -1 3042.89 274.192 1 0 2 2 40643.3 1214.08 1 0 -2 -2 42831.4 1187.11 1 0 2 -3 1375.77 235.157 2 0 -2 -3 1133.92 169.413 1 0 2 3 1287.09 198.911 1 0 2 3 1155.92 169.189 2 0 -2 -4 38905.6 1302.11 1 0 2 4 39353.6 1252.37 2 0 2 -4 39405.8 1467.00 2 0 2 4 38993.7 1314.52 1 0 2 -5 2557.08 356.169 2 0 -2 -6 2001.13 305.155 2 0 2 -6 1993.94 351.413 2 0 -2 -7 119.903 82.3649 2 0 2 -7 273.268 142.328 2 0 -2 -8 298.592 160.051 2 0 2 -8 340.268 203.775 2 0 2 -9 52.2554 117.761 2 0 -2 -9-92.0497 118.805 2 0 2 -10 1359.68 364.188 2 0 -2 -10 1314.92 338.062 2 0 2 -11 131.590 145.182 2 0 -3 0 19042.8 864.548 1 0 -3 -1 17732.6 874.016 1 0 -3 -2 1447.68 202.534 1 0 3 -3 28513.7 1236.90 2 0 3 3 24304.7 1007.00 1 0 -3 -3 28357.6 1024.42 1 0 -3 -4 7967.09 535.817 1 0 3 -4 8869.44 690.763 2 0 -3 -5 1602.77 249.003 1 0 3 -5 1461.67 293.149 2 0 3 -6 78.6712 143.459 2 0 3 -7 17885.4 1205.43 2 0 3 -8 1417.04 363.581 2 0 3 -9 135.266 116.134 2 0 3 -10 726.682 306.970 2 0 -4 0 3529.69 413.221 1 0 -4 -1 20241.8 1030.33 1 0 -4 1 20415.3 1067.94 1 0 -4 -2 4500.75 410.355 1 0 4 -3 9359.97 748.069 2 0 -4 -3 7687.37 548.198 1 0 4 -4 6359.82 661.258 2 0 -4 -4 5788.92 493.708 1 0 4 -5 14299.8 1051.68 2 0 -4 -5 12954.3 778.442 1 0 4 -6 148.173 121.311 2 0 4 -7 112.157 101.216 2 0 4 -8 719.096 332.570 2 0 -5 0 9394.06 810.324 1 0 -5 1 15797.3 1065.88 1 0 5 -2 2508.42 421.694 2 0 -5 2 2695.82 452.197 1 0 5 -3 9252.24 824.476 2 0 5 -4 2692.69 458.749 2 0 5 -5 4593.05 625.745 2 0 5 -6 498.682 276.379 2 0 6 -3 3044.32 519.235 2 0 6 -4-68.2260 157.296 2 1 0 -12 2320.45 522.810 2 1 0 -11 120.820 104.288 2 1 0 -10 9363.76 950.729 2 1 0 -9 65.4579 102.285 2 1 0 -8 22885.3 1275.46 2 1 0 -7 8.96454 107.532 2 1 0 -6 32796.2 1349.94 2 1 0 -5-47.6131 60.9647 2 1 0 -4 8338.14 514.348 2 1 0 -3-21.2963 47.1522 2 1 0 -2 22950.8 726.462 2 -1 0 -2 36431.0 937.299 2 1 0 3-21.2424 35.8483 2 -1 0 -3-87.1934 41.9292 2 -1 0 -4 5892.99 418.287 2 1 0 4 7041.01 442.171 2 -1 0 -5-42.6974 97.2218 2 -1 0 -6 14457.9 813.844 2 -1 0 -7-154.466 105.987 2 -1 0 -8 8453.47 727.141 2 -1 0 -9 16.2273 94.3195 2 -1 0 -10 17087.2 1220.92 2 -1 0 -11 243.597 172.242 2 -1 0 -12 1702.00 414.154 2 1 -1 -12 1371.31 381.069 2 1 1 -11 1304.80 405.628 2 1 -1 -11 1337.90 372.231 2 1 1 -10 13841.6 1130.70 2 1 -1 -10 12400.4 1053.41 2 1 -1 -9 116.865 94.1339 2 1 1 -9 48.8296 133.150 2 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980.528 337.177 1 -21 -1 -1 240.963 241.863 1 0 0 0 0.00 0.00 0 TITL Coadipate0502 in P2/c REM P2/c (#13 in standard setting) CELL 0.71073 16.147341 4.792793 9.248778 90.0000 90.2121 90.0000 ZERR 4.00 0.000779 0.000251 0.000469 0.0000 0.0048 0.0000 LATT 1 SYMM -x, y,-z+1/2 SFAC C H O Co UNIT 24.00 32.00 16.00 4.00 TREF HKLF 4 END ; _shelx_hkl_checksum 48611 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist _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 -2 -7 2 0.0832 -2.0001 -7.0000 2.0000 0.8603 -0.2972 0.5236 -23 1 0 0.0061 -23.0001 1.0000 0.0001 0.3297 0.9589 -0.1215 22 -1 0 0.0095 22.0001 -1.0000 -0.0001 -0.3108 -0.9193 0.1203 2 1 -13 0.1055 2.0000 1.0000 -13.0000 -0.6918 0.2590 0.6906 0 -6 -7 0.1099 -0.0001 -6.0000 -7.0001 0.3373 -0.1277 0.9740 2 2 -12 0.1023 2.0000 2.0000 -12.0000 -0.7550 0.2840 0.5383 -2 0 13 0.0892 -2.0000 -0.0000 13.0000 0.5864 -0.2116 -0.7829 2 7 -1 0.0746 2.0001 7.0000 -1.0000 -0.8181 0.2748 -0.5836 _database_code_depnum_ccdc_archive 'CCDC 980786'