#------------------------------------------------------------------------------ #$Date: 2017-05-06 00:55:56 +0300 (Sat, 06 May 2017) $ #$Revision: 196385 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/78/7227857.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_7227857 loop_ _publ_author_name 'Rodr\'iguez-Di\'eguez, Antonio' 'P\'erez-Y\'a\~nez, Sonia' 'Ruiz-Rubio, Leire' 'Seco, Jose M.' 'Cepeda, Javier' _publ_section_title ; From isolated to 2D coordination polymers based on 6-aminonicotinate and 3d-metal ions: towards field-induced single-ion-magnets ; _journal_issue 16 _journal_name_full CrystEngComm _journal_page_first 2229 _journal_paper_doi 10.1039/C7CE00234C _journal_volume 19 _journal_year 2017 _chemical_formula_moiety 'C12 H26 Mn2 N4 O12, 2(C6 H5 N2 O2)' _chemical_formula_sum 'C24 H36 Mn2 N8 O16' _chemical_formula_weight 802.49 _chemical_name_systematic Poly{[octaaquabis(mu-6-aminopyridine-3-carboxylato-kN:kO)dimanganese(II)]di(mu-6-aminopyridine-3-carboxylato)} _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2014 _audit_update_record ; 2017-02-02 deposited with the CCDC. 2017-03-15 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 96.040(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 7.6220(10) _cell_length_b 19.178(2) _cell_length_c 10.8460(13) _cell_measurement_reflns_used 11388 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 26.052 _cell_measurement_theta_min 2.027 _cell_volume 1576.6(3) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) (compiled Aug 3 2011,13:03:54) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) (compiled Aug 3 2011,13:03:54) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) (compiled Aug 3 2011,13:03:54) ; _computing_molecular_graphics 'Ortep-3 (Farrugia, 1997)' _computing_publication_material 'WinGX (Farrugia, 1999)' _computing_structure_refinement 'SHELXL-2014 (Sheldrick, 2014)' _computing_structure_solution 'Sir92 (Altomare et al., 1993)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.914 _diffrn_measurement_device_type 'Bruker Venture' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0320 _diffrn_reflns_av_unetI/netI 0.0403 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.914 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 9815 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.914 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.263 _diffrn_reflns_theta_min 2.124 _exptl_absorpt_coefficient_mu 0.890 _exptl_absorpt_correction_T_max 0.861 _exptl_absorpt_correction_T_min 0.791 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) (compiled Aug 3 2011,13:03:54) 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 'pale pink' _exptl_crystal_density_diffrn 1.690 _exptl_crystal_density_method none _exptl_crystal_description plate _exptl_crystal_F_000 828 _exptl_crystal_preparation ', Magnetic properties' _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.18 _refine_diff_density_max 0.675 _refine_diff_density_min -0.264 _refine_diff_density_rms 0.068 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.035 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 199 _refine_ls_number_reflns 3573 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.035 _refine_ls_R_factor_all 0.0546 _refine_ls_R_factor_gt 0.0410 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0582P)^2^+0.0654P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1015 _refine_ls_wR_factor_ref 0.1111 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2801 _reflns_number_total 3573 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7ce00234c2.cif _cod_data_source_block Compound1 _cod_depositor_comments 'Adding full bibliography for 7227857--7227860.cif.' _cod_database_code 7227857 _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. ; _shelxl_version_number 2014-3 _shelx_res_file ; TITL jc7_0m in P2(1)/n CELL 0.71073 7.6220 19.1780 10.8460 90.000 96.040 90.000 ZERR 4.00 0.0010 0.0024 0.0013 0.000 0.002 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O MN UNIT 48 72 16 32 4 MERG 2 EQIV $1 X+1/2,-Y-1/2,Z+1/2 EQIV $2 -X+3/2,Y+1/2,-Z+1/2 EQIV $3 -X+1,-Y,-Z EQIV $4 -X+1/2,Y+1/2,-Z+1/2 EQIV $5 -X+2,-Y,-Z+1 HTAB O1W O72B_$1 HTAB O1W O72A HTAB O2W O72B_$2 HTAB O2W N1B_$3 HTAB O3W O71B_$4 HTAB O3W O1W_$5 HTAB O4W O72B_$4 HTAB O4W O71B_$1 FMAP 2 PLAN 25 ACTA BOND $H L.S. 4 WGHT 0.058200 0.065400 FVAR 0.11477 MN1 5 0.761784 0.032093 0.274486 11.00000 0.03340 0.02211 = 0.02956 0.00033 -0.00886 -0.00015 N1A 3 0.407497 -0.114696 -0.172686 11.00000 0.03284 0.02055 = 0.02968 -0.00076 -0.00596 0.00091 C2A 1 0.525777 -0.089937 -0.080478 11.00000 0.03183 0.01976 = 0.02779 -0.00094 -0.00406 -0.00118 AFIX 43 H2A 2 0.535437 -0.041849 -0.071005 11.00000 -1.20000 AFIX 0 C3A 1 0.631937 -0.131143 -0.000394 11.00000 0.02694 0.02379 = 0.02529 0.00004 -0.00160 0.00155 C4A 1 0.626340 -0.202932 -0.022532 11.00000 0.03645 0.02356 = 0.02772 0.00241 -0.00161 0.00601 AFIX 43 H4A 2 0.701543 -0.232606 0.025892 11.00000 -1.20000 AFIX 0 C5A 1 0.510051 -0.229605 -0.115587 11.00000 0.04302 0.01985 = 0.02764 -0.00152 -0.00159 0.00154 AFIX 43 H5A 2 0.506972 -0.277262 -0.131521 11.00000 -1.20000 AFIX 0 C6A 1 0.395768 -0.184268 -0.186508 11.00000 0.03601 0.02327 = 0.02209 -0.00274 -0.00131 -0.00062 C7A 1 0.732442 -0.099875 0.111985 11.00000 0.02595 0.02415 = 0.02944 -0.00096 -0.00271 0.00013 O71A 4 0.744382 -0.033999 0.116648 11.00000 0.04245 0.02225 = 0.03052 -0.00082 -0.00861 -0.00046 O72A 4 0.791584 -0.139947 0.197573 11.00000 0.05116 0.02610 = 0.03212 0.00266 -0.01512 0.00297 N8A 3 0.271555 -0.210436 -0.270228 11.00000 0.04685 0.02176 = 0.03855 -0.00604 -0.01647 0.00196 AFIX 93 H8A1 2 0.201082 -0.182870 -0.313986 11.00000 -1.20000 H8A2 2 0.262224 -0.254814 -0.280257 11.00000 -1.20000 AFIX 0 O71B 4 -0.004203 -0.371760 -0.043087 11.00000 0.03959 0.03027 = 0.03606 -0.00395 -0.00927 -0.00669 O72B 4 0.217744 -0.399172 0.097944 11.00000 0.04383 0.02786 = 0.04533 0.00109 -0.01174 -0.00076 N1B 3 0.090972 -0.160285 -0.003112 11.00000 0.03861 0.02843 = 0.03578 0.00084 -0.00499 -0.00124 C2B 1 0.070603 -0.229430 -0.016349 11.00000 0.02945 0.02864 = 0.03138 -0.00169 -0.00446 -0.00303 AFIX 43 H2B 2 -0.005448 -0.245080 -0.083307 11.00000 -1.20000 AFIX 0 C3B 1 0.152826 -0.279134 0.060859 11.00000 0.02860 0.02679 = 0.02677 -0.00066 0.00200 -0.00352 C4B 1 0.268443 -0.254292 0.159668 11.00000 0.03813 0.03085 = 0.02997 0.00403 -0.00700 -0.00314 AFIX 43 H4B 2 0.330029 -0.285729 0.213313 11.00000 -1.20000 AFIX 0 C5B 1 0.291932 -0.184328 0.178271 11.00000 0.04074 0.03383 = 0.02893 -0.00400 -0.00740 -0.00889 AFIX 43 H5B 2 0.367487 -0.167835 0.244800 11.00000 -1.20000 AFIX 1 C6B 1 0.199855 -0.137795 0.095057 11.00000 0.03502 0.02671 = 0.03314 -0.00358 0.00329 -0.00374 C7B 1 0.120786 -0.354493 0.037911 11.00000 0.03092 0.02560 = 0.02902 0.00077 0.00117 -0.00216 N8B 3 0.217373 -0.068294 0.110676 11.00000 0.05788 0.02693 = 0.05034 -0.00360 -0.00808 -0.00249 AFIX 93 H8B1 2 0.160334 -0.040246 0.059144 11.00000 -1.20000 H8B2 2 0.285584 -0.052017 0.172169 11.00000 -1.20000 AFIX 0 O1W 4 0.892782 -0.057130 0.385448 11.00000 0.04367 0.03358 = 0.03287 0.00097 -0.00817 -0.00035 O2W 4 0.998346 0.081067 0.220274 11.00000 0.03803 0.04713 = 0.04495 0.01060 -0.01097 -0.01270 O3W 4 0.805584 0.090078 0.452305 11.00000 0.03973 0.04841 = 0.03353 -0.00772 -0.00969 0.00715 O4W 4 0.502138 -0.007198 0.328622 11.00000 0.04064 0.02718 = 0.04189 0.00469 0.00066 0.00209 AFIX 1 H11W 2 0.843503 -0.072175 0.447454 11.00000 -1.50000 H12W 2 0.862247 -0.086257 0.327373 11.00000 -1.50000 H21W 2 1.094743 0.092103 0.263614 11.00000 -1.50000 H22W 2 0.989404 0.109067 0.159078 11.00000 -1.50000 H31W 2 0.719204 0.100436 0.494093 11.00000 -1.50000 H32W 2 0.890747 0.082613 0.508211 11.00000 -1.50000 H41W 2 0.426796 0.021213 0.352303 11.00000 -1.50000 H42W 2 0.498390 -0.042171 0.375665 11.00000 -1.50000 AFIX 0 HKLF 4 REM jc7_0m in P2(1)/n REM R1 = 0.0410 for 2801 Fo > 4sig(Fo) and 0.0546 for all 3573 data REM 199 parameters refined using 0 restraints END WGHT 0.0582 0.0654 REM Highest difference peak 0.675, deepest hole -0.264, 1-sigma level 0.068 Q1 1 0.7136 0.0290 0.1794 11.00000 0.05 0.37 Q2 1 0.4363 -0.1085 -0.1506 11.00000 0.05 0.35 Q3 1 1.0047 -0.0602 0.3486 11.00000 0.05 0.32 Q4 1 0.6749 -0.1176 0.0446 11.00000 0.05 0.32 Q5 1 0.5944 -0.1142 -0.0204 11.00000 0.05 0.30 Q6 1 0.9111 0.1170 0.3974 11.00000 0.05 0.29 Q7 1 0.2319 -0.1634 0.1373 11.00000 0.05 0.28 Q8 1 1.0259 -0.0039 0.2283 11.00000 0.05 0.27 Q9 1 0.8377 -0.1420 0.2187 11.00000 0.05 0.27 Q10 1 0.0280 -0.3712 -0.0069 11.00000 0.05 0.27 Q11 1 0.5864 -0.2141 -0.0797 11.00000 0.05 0.26 Q12 1 0.7006 -0.1426 0.2376 11.00000 0.05 0.26 Q13 1 0.6878 0.0323 0.3558 11.00000 0.05 0.26 Q14 1 0.0953 -0.2587 0.0377 11.00000 0.05 0.26 Q15 1 0.1119 -0.3051 0.0544 11.00000 0.05 0.25 Q16 1 0.6493 -0.0364 0.1575 11.00000 0.05 0.25 Q17 1 0.2296 -0.2013 -0.2813 11.00000 0.05 0.24 Q18 1 0.1779 -0.0102 0.2749 11.00000 0.05 0.23 Q19 1 0.2854 -0.1832 0.2164 11.00000 0.05 0.23 Q20 1 0.7607 -0.0980 0.2719 11.00000 0.05 0.23 Q21 1 0.0015 -0.3573 -0.0737 11.00000 0.05 0.23 Q22 1 0.0785 -0.1525 -0.0415 11.00000 0.05 0.22 Q23 1 0.6660 -0.1578 -0.0255 11.00000 0.05 0.22 Q24 1 0.3393 -0.1994 -0.2228 11.00000 0.05 0.22 Q25 1 0.7184 -0.1264 0.1664 11.00000 0.05 0.21 ; _shelx_res_checksum 2847 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 Mn1 Mn 0.76178(5) 0.03209(2) 0.27449(3) 0.02922(13) Uani 1 1 d . . N1A N 0.4075(2) -0.11470(9) -0.17269(16) 0.0283(4) Uani 1 1 d . . C2A C 0.5258(3) -0.08994(11) -0.08048(18) 0.0270(5) Uani 1 1 d . . H2A H 0.5354 -0.0418 -0.0710 0.032 Uiso 1 1 calc R U C3A C 0.6319(3) -0.13114(11) -0.00039(19) 0.0256(5) Uani 1 1 d . . C4A C 0.6263(3) -0.20293(11) -0.02253(19) 0.0296(5) Uani 1 1 d . . H4A H 0.7015 -0.2326 0.0259 0.036 Uiso 1 1 calc R U C5A C 0.5101(3) -0.22961(11) -0.11559(19) 0.0305(5) Uani 1 1 d . . H5A H 0.5070 -0.2773 -0.1315 0.037 Uiso 1 1 calc R U C6A C 0.3958(3) -0.18427(11) -0.18651(19) 0.0274(5) Uani 1 1 d . . C7A C 0.7324(3) -0.09987(11) 0.11199(19) 0.0269(5) Uani 1 1 d . . O71A O 0.7444(2) -0.03400(7) 0.11665(14) 0.0326(4) Uani 1 1 d . . O72A O 0.7916(2) -0.13995(8) 0.19757(14) 0.0378(4) Uani 1 1 d . . N8A N 0.2716(3) -0.21044(10) -0.27023(17) 0.0372(5) Uani 1 1 d . . H8A1 H 0.2011 -0.1829 -0.3140 0.045 Uiso 1 1 calc R U H8A2 H 0.2622 -0.2548 -0.2803 0.045 Uiso 1 1 calc R U O71B O -0.0042(2) -0.37176(8) -0.04309(14) 0.0362(4) Uani 1 1 d . . O72B O 0.2177(2) -0.39917(8) 0.09794(15) 0.0402(4) Uani 1 1 d . . N1B N 0.0910(3) -0.16029(10) -0.00311(17) 0.0349(5) Uani 1 1 d . . C2B C 0.0706(3) -0.22943(11) -0.0163(2) 0.0304(5) Uani 1 1 d . . H2B H -0.0054 -0.2451 -0.0833 0.036 Uiso 1 1 calc R U C3B C 0.1528(3) -0.27913(11) 0.06086(19) 0.0274(5) Uani 1 1 d . . C4B C 0.2684(3) -0.25429(12) 0.1597(2) 0.0337(5) Uani 1 1 d . . H4B H 0.3300 -0.2857 0.2133 0.040 Uiso 1 1 calc R U C5B C 0.2919(3) -0.18433(12) 0.1783(2) 0.0353(5) Uani 1 1 d . . H5B H 0.3675 -0.1678 0.2448 0.042 Uiso 1 1 calc R U C6B C 0.1999 -0.1378 0.0951 0.032 Uani 1 1 d . . C7B C 0.1208 -0.3545 0.0379 0.029 Uani 1 1 d . . N8B N 0.2174 -0.0683 0.1107 0.046 Uani 1 1 d . . H8B1 H 0.1603 -0.0402 0.0591 0.055 Uiso 1 1 calc R U H8B2 H 0.2856 -0.0520 0.1722 0.055 Uiso 1 1 calc R U O1W O 0.8928(2) -0.05713(9) 0.38545(14) 0.0376(4) Uani 1 1 d . . O2W O 0.9983(2) 0.08107(9) 0.22027(16) 0.0445(4) Uani 1 1 d . . O3W O 0.8056(2) 0.09008(9) 0.45230(15) 0.0415(4) Uani 1 1 d . . O4W O 0.5021(2) -0.00720(8) 0.32862(14) 0.0368(4) Uani 1 1 d . . H11W H 0.8435 -0.0722 0.4475 0.055 Uiso 1 1 d . U H12W H 0.8622 -0.0863 0.3274 0.055 Uiso 1 1 d . U H21W H 1.0947 0.0921 0.2636 0.055 Uiso 1 1 d . U H22W H 0.9894 0.1091 0.1591 0.055 Uiso 1 1 d . U H31W H 0.7192 0.1004 0.4941 0.055 Uiso 1 1 d . U H32W H 0.8907 0.0826 0.5082 0.055 Uiso 1 1 d . U H41W H 0.4268 0.0212 0.3523 0.055 Uiso 1 1 d . U H42W H 0.4984 -0.0422 0.3757 0.055 Uiso 1 1 d . U 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 Mn1 0.0334(2) 0.0221(2) 0.0296(2) 0.00033(13) -0.00886(15) -0.00015(14) N1A 0.0328(10) 0.0206(9) 0.0297(9) -0.0008(7) -0.0060(8) 0.0009(8) C2A 0.0318(12) 0.0198(10) 0.0278(11) -0.0009(8) -0.0041(9) -0.0012(9) C3A 0.0269(11) 0.0238(11) 0.0253(10) 0.0000(8) -0.0016(9) 0.0015(9) C4A 0.0364(13) 0.0236(11) 0.0277(11) 0.0024(9) -0.0016(10) 0.0060(9) C5A 0.0430(14) 0.0198(11) 0.0276(11) -0.0015(9) -0.0016(10) 0.0015(9) C6A 0.0360(13) 0.0233(11) 0.0221(10) -0.0027(8) -0.0013(9) -0.0006(9) C7A 0.0260(12) 0.0242(11) 0.0294(11) -0.0010(9) -0.0027(9) 0.0001(9) O71A 0.0424(10) 0.0223(8) 0.0305(8) -0.0008(6) -0.0086(7) -0.0005(7) O72A 0.0512(11) 0.0261(8) 0.0321(8) 0.0027(7) -0.0151(8) 0.0030(7) N8A 0.0468(13) 0.0218(10) 0.0385(11) -0.0060(8) -0.0165(9) 0.0020(8) O71B 0.0396(10) 0.0303(9) 0.0361(8) -0.0040(7) -0.0093(8) -0.0067(7) O72B 0.0438(10) 0.0279(9) 0.0453(10) 0.0011(7) -0.0117(8) -0.0008(7) N1B 0.0386(12) 0.0284(10) 0.0358(10) 0.0008(8) -0.0050(9) -0.0012(8) C2B 0.0294(12) 0.0286(11) 0.0314(11) -0.0017(9) -0.0045(9) -0.0030(9) C3B 0.0286(12) 0.0268(11) 0.0268(10) -0.0007(9) 0.0020(9) -0.0035(9) C4B 0.0381(14) 0.0308(12) 0.0300(11) 0.0040(9) -0.0070(10) -0.0031(10) C5B 0.0407(14) 0.0338(13) 0.0289(11) -0.0040(10) -0.0074(10) -0.0089(11) C6B 0.035 0.027 0.033 -0.004 0.003 -0.004 C7B 0.031 0.026 0.029 0.001 0.001 -0.002 N8B 0.058 0.027 0.050 -0.004 -0.008 -0.002 O1W 0.0437(10) 0.0336(9) 0.0329(8) 0.0010(7) -0.0082(8) -0.0003(8) O2W 0.0380(10) 0.0471(11) 0.0450(10) 0.0106(8) -0.0110(8) -0.0127(8) O3W 0.0397(10) 0.0484(10) 0.0335(9) -0.0077(8) -0.0097(8) 0.0072(8) O4W 0.0406(10) 0.0272(8) 0.0419(9) 0.0047(7) 0.0007(8) 0.0021(7) 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn 0.3368 0.7283 '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 O71A Mn1 O2W 91.33(7) . . O71A Mn1 O3W 171.95(6) . . O2W Mn1 O3W 88.01(7) . . O71A Mn1 O4W 91.63(6) . . O2W Mn1 O4W 173.73(6) . . O3W Mn1 O4W 89.83(6) . . O71A Mn1 N1A 92.33(6) . 3_655 O2W Mn1 N1A 90.70(7) . 3_655 O3W Mn1 N1A 95.70(6) . 3_655 O4W Mn1 N1A 83.66(6) . 3_655 O71A Mn1 O1W 87.94(6) . . O2W Mn1 O1W 97.98(6) . . O3W Mn1 O1W 84.21(6) . . O4W Mn1 O1W 87.65(6) . . N1A Mn1 O1W 171.31(6) 3_655 . C6A N1A C2A 117.37(18) . . C6A N1A Mn1 127.89(15) . 3_655 C2A N1A Mn1 114.54(13) . 3_655 N1A C2A C3A 124.42(19) . . N1A C2A H2A 117.8 . . C3A C2A H2A 117.8 . . C2A C3A C4A 116.9(2) . . C2A C3A C7A 120.14(19) . . C4A C3A C7A 122.61(19) . . C5A C4A C3A 120.0(2) . . C5A C4A H4A 120.0 . . C3A C4A H4A 120.0 . . C4A C5A C6A 119.3(2) . . C4A C5A H5A 120.4 . . C6A C5A H5A 120.4 . . N8A C6A N1A 118.8(2) . . N8A C6A C5A 119.60(19) . . N1A C6A C5A 121.6(2) . . O72A C7A O71A 124.3(2) . . O72A C7A C3A 118.16(19) . . O71A C7A C3A 117.44(19) . . C7A O71A Mn1 128.72(14) . . C6A N8A H8A1 120.0 . . C6A N8A H8A2 120.0 . . H8A1 N8A H8A2 120.0 . . C2B N1B C6B 117.06(17) . . N1B C2B C3B 125.4(2) . . N1B C2B H2B 117.3 . . C3B C2B H2B 117.3 . . C2B C3B C4B 116.1(2) . . C2B C3B C7B 121.13(17) . . C4B C3B C7B 122.72(18) . . C5B C4B C3B 120.7(2) . . C5B C4B H4B 119.7 . . C3B C4B H4B 119.7 . . C4B C5B C6B 118.73(18) . . C4B C5B H5B 120.6 . . C6B C5B H5B 120.6 . . N8B C6B N1B 117.35(8) . . N8B C6B C5B 120.76(9) . . N1B C6B C5B 121.89(12) . . O72B C7B O71B 122.28(10) . . O72B C7B C3B 119.77(11) . . O71B C7B C3B 117.95(11) . . C6B N8B H8B1 120.0 . . C6B N8B H8B2 120.0 . . H8B1 N8B H8B2 120.0 . . Mn1 O1W H11W 117.9 . . Mn1 O1W H12W 91.8 . . H11W O1W H12W 104.5 . . Mn1 O2W H21W 130.4 . . Mn1 O2W H22W 119.0 . . H21W O2W H22W 105.4 . . Mn1 O3W H31W 121.3 . . Mn1 O3W H32W 124.6 . . H31W O3W H32W 103.4 . . Mn1 O4W H41W 120.3 . . Mn1 O4W H42W 120.6 . . H41W O4W H42W 105.0 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Mn1 O71A 2.1230(15) . Mn1 O2W 2.1684(17) . Mn1 O3W 2.2209(16) . Mn1 O4W 2.2525(17) . Mn1 N1A 2.2569(18) 3_655 Mn1 O1W 2.2628(16) . N1A C6A 1.345(3) . N1A C2A 1.360(3) . N1A Mn1 2.2570(18) 3_655 C2A C3A 1.373(3) . C2A H2A 0.9300 . C3A C4A 1.397(3) . C3A C7A 1.495(3) . C4A C5A 1.370(3) . C4A H4A 0.9300 . C5A C6A 1.402(3) . C5A H5A 0.9300 . C6A N8A 1.339(3) . C7A O72A 1.252(2) . C7A O71A 1.267(2) . N8A H8A1 0.8600 . N8A H8A2 0.8600 . O71B C7B 1.2700(15) . O72B C7B 1.2661(16) . N1B C2B 1.341(3) . N1B C6B 1.3500(19) . C2B C3B 1.376(3) . C2B H2B 0.9300 . C3B C4B 1.398(3) . C3B C7B 1.482(2) . C4B C5B 1.366(3) . C4B H4B 0.9300 . C5B C6B 1.404(2) . C5B H5B 0.9300 . C6B N8B 1.3485 . N8B H8B1 0.8600 . N8B H8B2 0.8600 . O1W H11W 0.8543 . O1W H12W 0.8556 . O2W H21W 0.8561 . O2W H22W 0.8509 . O3W H31W 0.8609 . O3W H32W 0.8525 . O4W H41W 0.8507 . O4W H42W 0.8450 . 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 O1W H11W O72B 0.85 2.05 2.905(2) 175.7 4_656 O1W H12W O72A 0.86 1.78 2.634(2) 174.5 . O2W H21W O72B 0.86 1.97 2.796(2) 162.2 2_655 O2W H22W N1B 0.85 2.00 2.825(2) 164.6 3_655 O3W H31W O71B 0.86 1.85 2.694(2) 164.9 2 O3W H32W O1W 0.85 1.97 2.816(2) 170.1 3_756 O4W H41W O72B 0.85 1.99 2.831(2) 169.6 2 O4W H42W O71B 0.85 1.87 2.709(2) 170.6 4_656 N8A H8A2 O72A 0.86 2.05 2.896(3) 169.0 4 N8A H8A1 O3W 0.86 2.32 3.054(3) 142.8 3_655 N8B H8B2 O4W 0.86 2.40 3.2545(16) 173.5 . N8B H8B1 O71A 0.86 2.55 3.1881(15) 132.2 3_655