#------------------------------------------------------------------------------ #$Date: 2016-12-21 16:59:10 +0000 (Wed, 21 Dec 2016) $ #$Revision: 189308 $ #$URL: svn://www.crystallography.net/cod/cif/3/50/00/3500063.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_3500063 loop_ _publ_author_name 'Armel Le Bail' _publ_section_title ; Rietveld refinement of the crystal structure of manganese(III) triacetate dihydrate from x-ray powder diffraction data ; _journal_name_full 'Personal communication to COD' _journal_year 2016 _chemical_formula_moiety 'C4 H7 Mn O5, C2 H4 O2, H2 O' _chemical_formula_sum 'C6 H13 Mn O8' _chemical_formula_weight 268.1 _space_group_IT_number 11 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.00000 _cell_angle_beta 106.406(3) _cell_angle_gamma 90.00000 _cell_formula_units_Z 2 _cell_length_a 7.9489(4) _cell_length_b 6.7664(3) _cell_length_c 10.9689(5) _cell_measurement_temperature 295 _cell_volume 565.95(5) _computing_structure_refinement FULLPROF _diffrn_ambient_temperature 295 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _exptl_absorpt_coefficient_mu 9.746 _exptl_crystal_density_diffrn 1.573 _exptl_crystal_F_000 276 _pd_meas_2theta_range_inc 0.020000 _pd_meas_2theta_range_max 110.00000 _pd_meas_2theta_range_min 5.00000 _pd_meas_number_of_points 5251 _pd_proc_2theta_range_inc 0.020000 _pd_proc_2theta_range_max 110.0059 _pd_proc_2theta_range_min 5.0059 _pd_proc_ls_prof_R_factor 7.1509 _pd_proc_ls_prof_wR_expected 1.6478 _pd_proc_ls_prof_wR_factor 9.7887 _pd_proc_wavelength 1.540560 _refine_ls_number_parameters 66 _refine_ls_number_reflns 1742 _refine_ls_number_restraints 0 _refine_ls_R_I_factor 4.1934 _refine_special_details ; H atom coordinates fixed from single crystal results in A. J. Tasiopoulos et al., Polyhedron 22 (2003) 133-143. ; _iucr_refine_instructions_details ; Fullprof .pcr file, modified to fit inside 80 columns followed by the .dat file COMM C6H13MnO8 ! Current global Chi2 (Bragg contrib.) = 35.29 ! Files => DAT-file: mn004-1.dat, PCR-file: mn004-1 !Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut 0 5 1 16 2 0 1 1 0 0 1 0 0 0 0 0 0 0 0 ! !Ipr Ppl Ioc Mat Pcr Ls1 Ls2 Ls3 NLI Prf Ins Rpa Sym Hkl Fou Sho Ana 0 0 1 0 2 0 4 0 0 -3 0 -1 1 0 2 1 1 ! ! Lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim Rpolarz 2nd-muR -> Patt# 1 1.540560 1.544330 0.50000 50.000 15.0000 0.0000 0.0000 90.00 0.0000 0.0000 ! !NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSD Sent0 40 0.01 0.20 0.20 0.20 0.60 5.0000 0.020000 110.0000 0.000 0.000 ! !2Theta/TOF/E(Kev) Background for Pattern# 1 5.0400 6888.7388 411.00 5.5360 5978.0908 421.00 6.2500 5273.7881 431.00 10.0890 1948.5714 441.00 13.9290 1628.7493 451.00 19.4640 1281.2745 461.00 23.7500 956.7435 471.00 30.2680 1378.8494 481.00 40.2680 1503.1049 491.00 45.6250 1327.7485 501.00 56.2500 1176.0958 511.00 72.4110 872.5903 521.00 83.6610 705.7162 531.00 88.2140 768.6564 541.00 97.6790 742.8667 551.00 109.9600 711.7639 561.00 ! ! Excluded regions (LowT HighT) for Pattern# 1 0.00 5.00 110.00 180.00 ! ! 66 !Number of refined parameters ! ! Zero Code SyCos Code SySin Code Lambda Code MORE ->Patt# 1 -0.00588 111.0 0.00000 0.0 0.00000 0.0 0.000000 0.00 0 !------------------------------------------------------------------------------- ! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 4.19 !------------------------------------------------------------------------------- C6H13MnO8 ! !Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More 22 0 0 1.0 0.0 0.0 0 0 0 0 0 536.206 0 5 0 ! P 21/M <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes Mn Mn 0.50000 0.00000 0.00000 3.90874 0.50000 0 0 0 0 0.00 0.00 0.00 381.00 0.00 O1 O 0.58209 0.25000 0.06820 4.97761 0.50000 0 0 0 0 181.00 0.00 191.00 581.00 0.00 O2 O 0.52780 0.09645 -0.19027 5.93824 1.00000 0 0 0 0 121.00 131.00 141.00 391.00 0.00 O3 O 0.26559 0.09116 -0.04039 3.38777 1.00000 0 0 0 0 151.00 161.00 171.00 571.00 0.00 O4 O 1.35962 0.25000 0.28983 6.25386 0.50000 0 0 0 0 281.00 0.00 291.00 621.00 0.00 O5 O 0.92551 0.25000 0.22992 5.72694 0.50000 0 0 0 0 301.00 0.00 311.00 631.00 0.00 O6 O 1.12322 0.25000 0.39657 10.15379 0.50000 0 0 0 0 261.00 0.00 271.00 611.00 0.00 C1 C 0.52045 0.25000 -0.24756 9.57112 0.50000 0 0 0 0 201.00 0.00 211.00 401.00 0.00 C2 C 0.16868 0.25000 -0.06374 6.33093 0.50000 0 0 0 0 221.00 0.00 231.00 591.00 0.00 C3 C -0.00187 0.25000 -0.09364 7.42263 0.50000 0 0 0 0 241.00 0.00 251.00 601.00 0.00 C4 C 0.55963 0.25000 -0.37759 8.20654 0.50000 0 0 0 0 321.00 0.00 331.00 641.00 0.00 C5 C 0.95954 0.25000 0.34685 16.20944 0.50000 0 0 0 0 341.00 0.00 351.00 651.00 0.00 C6 C 0.87906 0.25000 0.42067 18.35538 0.50000 0 0 0 0 361.00 0.00 371.00 661.00 0.00 H1 H 0.68200 0.25000 0.10400 6.00000 0.50000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 H2 H 1.39900 0.15800 0.25400 6.00000 1.00000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 H3 H 1.19900 0.25000 0.34500 6.00000 0.50000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 H4 H -0.04400 0.25000 -0.01000 6.00000 0.50000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 H5 H -0.05200 0.14700 -0.13000 6.00000 1.00000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 H6 H 0.45700 0.25000 -0.42000 6.00000 0.50000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 H7 H 0.62100 0.15800 -0.37800 6.00000 1.00000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 H8 H 0.90650 0.25000 0.51650 6.00000 0.50000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 H9 H 0.76560 0.13530 0.39350 6.00000 1.00000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 !-------> Profile Parameters for Pattern # 1 ! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model 0.34154E-01 0.69073 0.00000 0.00000 0.00000 0.00000 0 11.00000 21.000 0.000 0.000 0.000 0.000 ! U V W X Y GauSiz LorSiz Size-Model 0.400000 -0.258584 0.069582 0.000000 0.000000 0.000000 0.000000 0 0.000 101.000 31.000 0.000 0.000 0.000 0.000 ! a b c alpha beta gamma #Cell Info 7.948853 6.766387 10.968940 90.000000 106.405807 90.000000 41.00000 51.00000 61.00000 0.00000 71.00000 0.00000 ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 1.00000 0.00000 0.04690 0.03131 0.00000 0.00000 0.00 0.00 81.00 91.00 0.00 0.00 ! 2Th1/TOF1 2Th2/TOF2 Pattern to plot 5.000 110.000 1 Fullprof .dat file 5.00 0.02 110.00 7194 7100 7048 6943 6919 6985 6845 6768 6823 6707 6794 6586 6606 6571 6530 6482 6569 6590 6549 6479 6413 6317 6382 6420 6386 6284 6351 6147 6115 6246 6020 6129 6115 6106 6021 6060 6050 6084 5860 6027 5991 5959 5970 5889 5864 5825 5719 5780 5783 5691 5573 5598 5659 5635 5659 5744 5526 5567 5577 5595 5596 5512 5538 5425 5459 5340 5488 5268 5417 5408 5274 5302 5305 5254 5175 5130 5081 5164 5177 5096 5129 5043 5038 5067 5071 5023 5059 5145 4956 4949 5042 5048 4975 5004 4867 4943 5075 5010 4973 4955 4806 4962 4973 4916 5035 5103 4889 5090 5038 5153 5078 5161 5362 5227 5341 5402 5385 5442 5558 5641 5806 6017 5973 6256 6393 6543 6900 6943 7337 7590 7960 8262 8685 8938 9562 9929 10472 10987 11548 12361 13240 14224 15038 16064 17072 17947 19259 20984 22768 24578 26413 28871 31584 34616 37602 41000 45276 49492 54923 60505 67415 73472 78435 82951 88174 95267 104785 118738 136033 157040 179093 195150 200772 193724 173061 142289 108290 76647 50695 31494 18877 12018 8916 7675 6930 6388 6020 5825 5636 5345 5352 5081 5031 4944 5057 4878 4843 4661 4869 4842 4749 4712 4787 4762 4729 4876 4777 4765 4785 4732 4749 4509 4686 4507 4338 4128 4168 3940 3901 3911 3897 3759 3650 3706 3578 3562 3587 3562 3421 3535 3478 3456 3376 3353 3430 3218 3271 3328 3280 3247 3171 3285 3359 3220 3187 3218 3135 3259 3161 3093 3235 3131 3165 3086 3080 3181 3105 3215 3138 3142 3173 3127 3105 2997 3076 3051 3002 2970 2978 3073 2956 3064 3039 2945 2958 2931 2991 3007 3038 2957 2944 2941 3001 2868 2998 3045 3030 3091 3007 3223 3270 3128 3192 3359 3460 3408 3565 3527 3823 3844 4044 4176 4548 4775 5078 5397 5738 6099 6514 7059 7610 8297 9148 9771 10768 11492 12612 13982 15508 17101 19252 21742 24417 27618 31562 36342 42451 48570 56232 62975 70213 72634 71518 65348 56402 44269 33251 23259 15697 10716 8282 7204 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926 825 826 834 871 819 787 847 841 791 872 806 812 777 839 797 844 817 812 826 825 826 824 808 807 818 757 763 721 781 782 783 844 768 775 798 770 760 741 755 764 784 758 775 810 729 790 779 745 751 820 757 713 753 752 748 732 816 764 759 727 752 765 753 803 743 782 784 795 803 775 824 812 809 773 784 792 835 783 787 786 817 761 782 789 841 824 801 774 771 777 776 719 764 781 791 752 774 745 807 753 844 718 772 793 776 775 766 743 807 842 770 797 817 804 780 822 802 801 847 793 873 837 820 854 904 855 773 854 901 796 864 866 911 866 891 893 817 855 853 902 853 874 853 868 856 929 888 928 891 850 848 856 895 943 870 913 865 915 887 895 899 863 878 876 826 849 868 887 879 848 874 800 835 826 847 847 823 853 861 862 856 838 882 821 871 908 888 826 830 850 872 826 847 816 889 875 864 855 850 843 824 822 827 840 841 789 825 850 832 857 800 819 817 862 824 825 834 831 811 824 856 836 758 828 868 849 815 834 805 822 897 832 846 804 809 768 809 818 882 815 789 847 870 814 867 840 890 845 823 846 852 828 846 796 872 850 821 880 840 923 844 890 823 874 828 802 817 820 883 820 837 836 854 903 894 876 862 837 898 819 887 852 919 859 890 913 863 828 896 858 823 871 885 860 853 866 892 884 898 869 905 875 824 834 908 886 914 895 873 823 849 853 889 847 939 803 871 820 833 879 879 888 903 900 833 832 863 837 841 836 872 833 839 766 856 894 831 858 829 825 882 843 808 835 832 823 871 854 811 779 821 807 847 778 842 822 791 817 804 814 821 806 833 843 808 812 850 839 808 810 769 777 838 776 832 766 790 771 847 818 835 822 833 799 836 830 825 804 875 819 835 899 819 837 839 ; _cod_data_source_file MnC2H3O23-2H2O.cif _cod_data_source_block C6H13MnO8 _cod_original_cell_volume 565.94(5) _cod_original_sg_symbol_H-M 'P 21/m' _cod_original_formula_sum 'H13 C6 Mn O8' _cod_database_code 3500063 _pd_proc_ls_prof_cr_factor 10.7909 _pd_proc_ls_prof_cwr_factor 13.4579 _pd_proc_ls_prof_cwr_expected 2.2655 _pd_proc_ls_prof_chi2 35.2875 _pd_proc_ls_prof_echi2 35.2875 loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_info _publ_manuscript_incl_extra_defn '_pd_proc_ls_prof_cR_factor' 'Prof. R-factor CORRECTED for background' no '_pd_proc_ls_prof_cwR_factor' 'wProf.R-factor CORRECTED for background' no '_pd_proc_ls_prof_cwR_expected' 'wProf.Expected CORRECTED for background' no '_pd_proc_ls_prof_chi2' 'Chi-square for all considered points' no '_pd_proc_ls_prof_echi2' 'Chi-2 for points with Bragg contribution' no loop_ _symmetry_equiv_pos_as_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_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mn Mn Uiso 0.50000 0.00000 0.00000 1.000 0.0495(11) . . . . O1 O Uiso 0.5821(14) 0.25000 0.0682(9) 1.000 0.063(4) . . . . O2 O Uiso 0.5278(12) 0.0965(10) -0.1903(7) 1.000 0.075(3) . . . . O3 O Uiso 0.2656(8) 0.0912(9) -0.0404(7) 1.000 0.043(3) . . . . C1 C Uiso 0.520(3) 0.25000 -0.248(2) 1.000 0.121(11) . . . . C2 C Uiso 0.169(3) 0.25000 -0.0637(19) 1.000 0.080(8) . . . . C3 C Uiso -0.002(3) 0.25000 -0.0936(18) 1.000 0.094(8) . . . . C4 C Uiso 0.560(3) 0.25000 -0.3776(18) 1.000 0.104(8) . . . . O5 O Uiso 0.9255(17) 0.25000 0.2299(10) 1.000 0.073(5) . . . . O6 O Uiso 1.1232(19) 0.25000 0.3966(14) 1.000 0.129(7) . . . . C5 C Uiso 0.960(5) 0.25000 0.347(3) 1.000 0.205(19) . . . . C6 C Uiso 0.879(3) 0.25000 0.421(2) 1.000 0.232(17) . . . . O4 O Uiso 1.3596(14) 0.25000 0.2898(9) 1.000 0.079(5) . . . . H1 H Uiso 0.68200 0.25000 0.10400 1.000 0.0760 . . . . H4 H Uiso -0.04400 0.25000 -0.01000 1.000 0.0760 . . . . H5 H Uiso -0.05200 0.14700 -0.13000 1.000 0.0760 . . . . H6 H Uiso 0.45700 0.25000 -0.42000 1.000 0.0760 . . . . H7 H Uiso 0.62100 0.15800 -0.37800 1.000 0.0760 . . . . H3 H Uiso 1.19900 0.25000 0.34500 1.000 0.0760 . . . . H8 H Uiso 0.90650 0.25000 0.51650 1.000 0.0760 . . . . H9 H Uiso 0.76560 0.13530 0.39350 1.000 0.0760 . . . . H2 H Uiso 1.39900 0.15800 0.25400 1.000 0.0760 . . . . loop_ _atom_type_symbol _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Mn 11.28190 5.34090 7.35730 0.34320 3.01930 17.86740 2.24410 83.75430 1.08960 -0.56800 2.80800 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 O 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080 0.04700 0.03200 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 C 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560 0.01700 0.00900 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 H 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304 0.00000 0.00000 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Mn O2 89.7(3) . . . yes O1 Mn O3 90.5(4) . . . yes O1 Mn O1 180.00 . . 2_645 yes O1 Mn O2 90.3(3) . . 3_655 yes O1 Mn O3 89.6(4) . . 3_655 yes O2 Mn O3 92.1(3) . . . yes O1 Mn O2 90.3(3) 2_645 . . yes O2 Mn O2 180.00 . . 3_655 yes O2 Mn O3 87.9(3) . . 3_655 yes O1 Mn O3 89.6(4) 2_645 . . yes O2 Mn O3 87.9(3) 3_655 . . yes O3 Mn O3 180.00 . . 3_655 yes O1 Mn O2 89.7(3) 2_645 . 3_655 yes O1 Mn O3 90.5(4) 2_645 . 3_655 yes O2 Mn O3 92.1(3) 3_655 . 3_655 yes Mn O1 Mn 127.1(5) . . 2_655 yes Mn O2 C1 136.8(10) . . . yes Mn O3 C2 143.3(10) . . . yes Mn O1 H1 113.00 2_655 . . no Mn O1 H1 113.00 . . . no C5 O6 H3 120.00 . . . no H2 O4 H2 95.00 . . 4_555 no O2 C1 C4 119.3(10) 4_555 . . yes O2 C1 O2 118.5(18) . . 4_555 yes O2 C1 C4 119.3(10) . . . yes O3 C2 O3 111.1(18) . . 4_555 yes O3 C2 C3 124.3(10) 4_555 . . yes O3 C2 C3 124.3(10) . . . yes C2 C3 H5 116.00 . . 4_555 no H4 C3 H5 101.00 . . . no C2 C3 H5 116.00 . . . no H5 C3 H5 111.00 . . 4_555 no H4 C3 H5 101.00 . . 4_555 no C2 C3 H4 110.00 . . . no C1 C4 H6 95.00 . . . no H6 C4 H7 121.00 . . . no H6 C4 H7 121.00 . . 4_555 no H7 C4 H7 104.00 . . 4_555 no C1 C4 H7 107.00 . . 4_555 no C1 C4 H7 107.00 . . . no O6 C5 C6 114(3) . . . yes O5 C5 O6 110(3) . . . yes O5 C5 C6 136(4) . . . yes C5 C6 H9 111.00 . . . no C5 C6 H9 111.00 . . 4_555 no C5 C6 H8 136.00 . . . no H8 C6 H9 101.00 . . 4_555 no H9 C6 H9 84.00 . . 4_555 no H8 C6 H9 101.00 . . . no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mn O1 1.890(5) . . yes Mn O2 2.257(8) . . yes Mn O3 1.893(7) . . yes Mn O1 1.890(4) . 2_645 yes Mn O2 2.257(8) . 3_655 yes Mn O3 1.893(7) . 3_655 yes O2 C1 1.209(13) . . yes O3 C2 1.303(15) . . yes O1 H1 0.7800 . . no O5 C5 1.24(3) . . yes O6 C5 1.26(4) . . yes O6 H3 0.9400 . . no O4 H2 0.8400 . . no O4 H2 0.8400 . 4_555 no C1 C4 1.54(3) . . no C2 C3 1.31(3) . . no C3 H4 1.0600 . . no C3 H5 0.8400 . 4_555 no C3 H5 0.8400 . . no C4 H7 0.7900 . 4_555 no C4 H6 0.8200 . . no C4 H7 0.7900 . . no C5 C6 1.17(4) . . no C6 H9 1.1600 . 4_555 no C6 H8 1.0100 . . no C6 H9 1.1600 . . no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag O1 H1 O5 0.7800 2.0400 2.804(17) 168.00 . yes O4 H2 O2 0.8400 2.0100 2.836(10) 168.00 3_755 yes O6 H3 O4 0.9400 1.5600 2.479(19) 166.00 . yes 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 O1 Mn O2 C1 -29.4(19) . . . . no O3 Mn O2 C1 61.1(19) . . . . no O3 Mn O2 C1 -118.9(19) 3_655 . . . no O1 Mn O3 C2 23.6(17) . . . . no O2 Mn O3 C2 -66.1(17) . . . . no O2 Mn O3 C2 114.0(17) 3_655 . . . no Mn O2 C1 C4 176.2(12) . . . . no Mn O2 C1 O2 16(3) . . . 4_555 no Mn O3 C2 C3 177.6(13) . . . . no Mn O3 C2 O3 -9(3) . . . 4_555 no