#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1100738.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_1100738 _publ_section_title ; Aerobic Catechol Oxidation Catalyzed through Cyclic Formation of Mn(II)- semiquinonate and Bis(m-oxo)dimanganese(III,III) Complexes ; loop_ _publ_author_name 'Yutaka Hitomi' _chemical_formula_sum 'C58 H61 B N5 Mn O2 ' _chemical_formula_moiety '?' _chemical_formula_weight 925.90 _chemical_melting_point ? _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 13.236(2) _cell_length_b 13.659(2) _cell_length_c 14.778(2) _cell_angle_alpha 94.841(3) _cell_angle_beta 101.952(4) _cell_angle_gamma 97.012(4) _cell_volume 2577.7(7) _cell_formula_units_Z 2 _cell_measurement_reflns_used 12071 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 223.2 _exptl_crystal_description 'Prism' _exptl_crystal_colour 'green' _exptl_crystal_size_max 0.150 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.150 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.193 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.302 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details 'RICABA' _exptl_absorpt_correction_T_min 0.725 _exptl_absorpt_correction_T_max 0.941 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku/MSC Mercury CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.71 _diffrn_reflns_number 27791 _diffrn_reflns_av_R_equivalents 0.025 _diffrn_reflns_theta_max 27.49 _diffrn_measured_fraction_theta_max 0.9696 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.9696 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 19 _reflns_number_total 11438 _reflns_number_gt 8632 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0554 _refine_ls_wR_factor_ref 0.1279 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 8632 _refine_ls_number_parameters 604 _refine_ls_goodness_of_fit_ref 1.618 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.03000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0009 _refine_diff_density_max 0.62 _refine_diff_density_min -0.38 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'B' 'B' 0.001 0.001 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Mn' 'Mn' 0.337 0.728 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mn(1) Mn 0.26390(3) 0.26719(3) 0.27575(3) 0.0353(1) Uani 1.00 d . . . O(1) O 0.1132(1) 0.2111(1) 0.2895(1) 0.0446(5) Uani 1.00 d . . . O(2) O 0.2818(1) 0.1309(1) 0.3407(1) 0.0406(5) Uani 1.00 d . . . N(1) N 0.3803(1) 0.3785(1) 0.2189(1) 0.0324(5) Uani 1.00 d . . . N(2) N 0.1865(1) 0.4047(1) 0.2435(1) 0.0381(6) Uani 1.00 d . . . N(3) N 0.2807(1) 0.1935(1) 0.1422(1) 0.0349(6) Uani 1.00 d . . . N(4) N 0.4079(2) 0.3204(2) 0.3906(1) 0.0475(7) Uani 1.00 d . . . N(5) N 0.1772(7) 0.462(1) 0.5164(10) 0.542(9) Uani 1.00 d . . . C(1) C 0.1017(2) 0.1227(2) 0.3127(2) 0.0342(7) Uani 1.00 d . . . C(2) C 0.1957(2) 0.0783(2) 0.3427(2) 0.0310(6) Uani 1.00 d . . . C(3) C 0.1871(2) -0.0192(2) 0.3724(2) 0.0321(6) Uani 1.00 d . . . C(4) C 0.0880(2) -0.0668(2) 0.3653(2) 0.0352(7) Uani 1.00 d . . . C(5) C -0.0053(2) -0.0257(2) 0.3331(2) 0.0330(6) Uani 1.00 d . . . C(6) C 0.0025(2) 0.0680(2) 0.3082(2) 0.0373(7) Uani 1.00 d . . . C(7) C -0.1108(2) -0.0892(2) 0.3261(2) 0.0407(7) Uani 1.00 d . . . C(8) C -0.2017(2) -0.0310(2) 0.2970(2) 0.0612(10) Uani 1.00 d . . . C(9) C -0.1173(2) -0.1239(2) 0.4199(2) 0.063(1) Uani 1.00 d . . . C(10) C -0.1219(2) -0.1766(3) 0.2524(3) 0.082(1) Uani 1.00 d . . . C(11) C 0.2851(2) -0.0645(2) 0.4097(2) 0.0417(7) Uani 1.00 d . . . C(12) C 0.2586(2) -0.1666(2) 0.4416(3) 0.073(1) Uani 1.00 d . . . C(13) C 0.3526(2) 0.0025(2) 0.4935(2) 0.0488(8) Uani 1.00 d . . . C(14) C 0.3483(2) -0.0765(2) 0.3338(2) 0.064(1) Uani 1.00 d . . . C(15) C 0.3628(2) 0.4799(2) 0.2478(2) 0.0384(7) Uani 1.00 d . . . C(16) C 0.3581(2) 0.3561(2) 0.1173(2) 0.0366(7) Uani 1.00 d . . . C(17) C 0.4854(2) 0.3622(2) 0.2623(2) 0.0404(7) Uani 1.00 d . . . C(18) C 0.2492(2) 0.4881(2) 0.2393(2) 0.0342(7) Uani 1.00 d . . . C(19) C 0.2124(2) 0.5779(2) 0.2287(2) 0.0426(8) Uani 1.00 d . . . C(20) C 0.1079(2) 0.5821(2) 0.2217(2) 0.0503(9) Uani 1.00 d . . . C(21) C 0.0422(2) 0.4963(2) 0.2231(2) 0.0493(8) Uani 1.00 d . . . C(22) C 0.0845(2) 0.4096(2) 0.2338(2) 0.0453(8) Uani 1.00 d . . . C(23) C 0.3294(2) 0.2464(2) 0.0872(2) 0.0331(6) Uani 1.00 d . . . C(24) C 0.3489(2) 0.2036(2) 0.0058(2) 0.0400(7) Uani 1.00 d . . . C(25) C 0.3172(2) 0.1034(2) -0.0206(2) 0.0452(8) Uani 1.00 d . . . C(26) C 0.2668(2) 0.0483(2) 0.0349(2) 0.0429(7) Uani 1.00 d . . . C(27) C 0.2506(2) 0.0958(2) 0.1149(2) 0.0407(7) Uani 1.00 d . . . C(28) C 0.4953(2) 0.3575(2) 0.3652(2) 0.0422(7) Uani 1.00 d . . . C(29) C 0.5882(2) 0.3867(2) 0.4289(2) 0.0547(9) Uani 1.00 d . . . C(30) C 0.5931(3) 0.3757(2) 0.5209(2) 0.067(1) Uani 1.00 d . . . C(31) C 0.5056(3) 0.3361(2) 0.5479(2) 0.067(1) Uani 1.00 d . . . C(32) C 0.4149(3) 0.3095(2) 0.4812(2) 0.0620(10) Uani 1.00 d . . . C(33) C 0.3796(2) -0.2806(2) 0.0518(2) 0.0329(6) Uani 1.00 d . . . C(34) C 0.4191(2) -0.1940(2) 0.1134(2) 0.0420(7) Uani 1.00 d . . . C(35) C 0.5048(2) -0.1877(2) 0.1866(2) 0.0524(9) Uani 1.00 d . . . C(36) C 0.5563(2) -0.2682(3) 0.2016(2) 0.0539(9) Uani 1.00 d . . . C(37) C 0.5218(2) -0.3549(2) 0.1422(2) 0.0512(9) Uani 1.00 d . . . C(38) C 0.4349(2) -0.3600(2) 0.0695(2) 0.0406(7) Uani 1.00 d . . . C(39) C 0.2278(2) -0.4056(2) -0.0605(2) 0.0335(6) Uani 1.00 d . . . C(40) C 0.1551(2) -0.4482(2) -0.0122(2) 0.0367(7) Uani 1.00 d . . . C(41) C 0.1199(2) -0.5488(2) -0.0223(2) 0.0415(7) Uani 1.00 d . . . C(42) C 0.1540(2) -0.6130(2) -0.0827(2) 0.0472(8) Uani 1.00 d . . . C(43) C 0.2235(2) -0.5748(2) -0.1324(2) 0.0539(9) Uani 1.00 d . . . C(44) C 0.2599(2) -0.4733(2) -0.1208(2) 0.0474(8) Uani 1.00 d . . . C(45) C 0.3163(2) -0.2408(2) -0.1245(2) 0.0361(7) Uani 1.00 d . . . C(46) C 0.2656(2) -0.2701(2) -0.2171(2) 0.0470(8) Uani 1.00 d . . . C(47) C 0.2945(2) -0.2257(3) -0.2909(2) 0.0584(10) Uani 1.00 d . . . C(48) C 0.3764(3) -0.1504(3) -0.2758(2) 0.062(1) Uani 1.00 d . . . C(49) C 0.4293(2) -0.1189(2) -0.1849(2) 0.0565(10) Uani 1.00 d . . . C(50) C 0.3994(2) -0.1637(2) -0.1118(2) 0.0433(8) Uani 1.00 d . . . C(51) C 0.1871(2) -0.2258(2) -0.0084(2) 0.0306(6) Uani 1.00 d . . . C(52) C 0.1118(2) -0.1939(2) -0.0763(2) 0.0385(7) Uani 1.00 d . . . C(53) C 0.0313(2) -0.1473(2) -0.0561(2) 0.0474(8) Uani 1.00 d . . . C(54) C 0.0214(2) -0.1290(2) 0.0347(2) 0.0462(8) Uani 1.00 d . . . C(55) C 0.0940(2) -0.1591(2) 0.1050(2) 0.0411(7) Uani 1.00 d . . . C(56) C 0.1740(2) -0.2070(2) 0.0825(2) 0.0349(7) Uani 1.00 d . . . C(57) C -0.0121(6) 0.3405(5) 0.4427(5) 0.180(3) Uani 1.00 d . . . C(58) C 0.1006(8) 0.4048(7) 0.4819(5) 0.191(4) Uani 1.00 d . . . B(1) B 0.2784(2) -0.2877(2) -0.0357(2) 0.0319(7) Uani 1.00 d . . . H(1) H 0.0808 -0.1321 0.3831 0.0422 Uiso 1.00 calc . . . H(2) H -0.0589 0.0969 0.2878 0.0447 Uiso 1.00 calc . . . H(3) H 0.2588 0.6360 0.2263 0.0512 Uiso 1.00 calc . . . H(4) H 0.0814 0.6433 0.2159 0.0604 Uiso 1.00 calc . . . H(5) H -0.0306 0.4968 0.2169 0.0591 Uiso 1.00 calc . . . H(6) H 0.0389 0.3503 0.2343 0.0544 Uiso 1.00 calc . . . H(7) H 0.3838 0.2427 -0.0317 0.0479 Uiso 1.00 calc . . . H(8) H 0.3301 0.0729 -0.0765 0.0542 Uiso 1.00 calc . . . H(9) H 0.2438 -0.0207 0.0181 0.0514 Uiso 1.00 calc . . . H(10) H 0.2163 0.0576 0.1534 0.0488 Uiso 1.00 calc . . . H(11) H 0.6484 0.4144 0.4092 0.0656 Uiso 1.00 calc . . . H(12) H 0.6567 0.3954 0.5656 0.0804 Uiso 1.00 calc . . . H(13) H 0.5075 0.3272 0.6112 0.0798 Uiso 1.00 calc . . . H(14) H 0.3540 0.2821 0.5000 0.0744 Uiso 1.00 calc . . . H(15) H 0.3853 -0.1369 0.1044 0.0504 Uiso 1.00 calc . . . H(16) H 0.5281 -0.1274 0.2267 0.0629 Uiso 1.00 calc . . . H(17) H 0.6148 -0.2644 0.2520 0.0647 Uiso 1.00 calc . . . H(18) H 0.5573 -0.4109 0.1509 0.0614 Uiso 1.00 calc . . . H(19) H 0.4121 -0.4206 0.0300 0.0487 Uiso 1.00 calc . . . H(20) H 0.1292 -0.4058 0.0291 0.0440 Uiso 1.00 calc . . . H(21) H 0.0719 -0.5740 0.0127 0.0499 Uiso 1.00 calc . . . H(22) H 0.1299 -0.6822 -0.0898 0.0566 Uiso 1.00 calc . . . H(23) H 0.2471 -0.6178 -0.1750 0.0647 Uiso 1.00 calc . . . H(24) H 0.3087 -0.4493 -0.1555 0.0569 Uiso 1.00 calc . . . H(25) H 0.2088 -0.3227 -0.2303 0.0564 Uiso 1.00 calc . . . H(26) H 0.2568 -0.2479 -0.3527 0.0700 Uiso 1.00 calc . . . H(27) H 0.3965 -0.1206 -0.3263 0.0740 Uiso 1.00 calc . . . H(28) H 0.4861 -0.0664 -0.1726 0.0678 Uiso 1.00 calc . . . H(29) H 0.4373 -0.1409 -0.0502 0.0520 Uiso 1.00 calc . . . H(30) H 0.1164 -0.2050 -0.1396 0.0462 Uiso 1.00 calc . . . H(31) H -0.0180 -0.1275 -0.1051 0.0569 Uiso 1.00 calc . . . H(32) H -0.0338 -0.0964 0.0488 0.0555 Uiso 1.00 calc . . . H(33) H 0.0891 -0.1471 0.1681 0.0493 Uiso 1.00 calc . . . H(34) H 0.2222 -0.2279 0.1315 0.0419 Uiso 1.00 calc . . . H(35) H -0.1967 0.0238 0.3425 0.0735 Uiso 1.00 calc . . . H(36) H -0.1992 -0.0077 0.2386 0.0735 Uiso 1.00 calc . . . H(37) H -0.2658 -0.0732 0.2918 0.0735 Uiso 1.00 calc . . . H(38) H -0.1105 -0.0679 0.4646 0.0753 Uiso 1.00 calc . . . H(39) H -0.1827 -0.1637 0.4148 0.0753 Uiso 1.00 calc . . . H(40) H -0.0627 -0.1619 0.4389 0.0753 Uiso 1.00 calc . . . H(41) H -0.1875 -0.2165 0.2464 0.0990 Uiso 1.00 calc . . . H(42) H -0.1177 -0.1529 0.1945 0.0990 Uiso 1.00 calc . . . H(43) H -0.0675 -0.2152 0.2702 0.0990 Uiso 1.00 calc . . . H(44) H 0.2203 -0.1603 0.4890 0.0878 Uiso 1.00 calc . . . H(45) H 0.2178 -0.2106 0.3903 0.0878 Uiso 1.00 calc . . . H(46) H 0.3212 -0.1921 0.4653 0.0878 Uiso 1.00 calc . . . H(47) H 0.4136 -0.0259 0.5163 0.0585 Uiso 1.00 calc . . . H(48) H 0.3718 0.0660 0.4754 0.0585 Uiso 1.00 calc . . . H(49) H 0.3144 0.0091 0.5409 0.0585 Uiso 1.00 calc . . . H(50) H 0.4090 -0.1049 0.3578 0.0767 Uiso 1.00 calc . . . H(51) H 0.3067 -0.1187 0.2816 0.0767 Uiso 1.00 calc . . . H(52) H 0.3681 -0.0133 0.3153 0.0767 Uiso 1.00 calc . . . H(53) H -0.0600 0.3825 0.4168 0.2166 Uiso 1.00 calc . . . H(54) H -0.0076 0.2901 0.3959 0.2166 Uiso 1.00 calc . . . H(55) H -0.0354 0.3110 0.4920 0.2166 Uiso 1.00 calc . . . H(56) H 0.3983 0.4983 0.3108 0.0461 Uiso 1.00 calc . . . H(57) H 0.3904 0.5240 0.2096 0.0461 Uiso 1.00 calc . . . H(58) H 0.3017 0.3890 0.0907 0.0440 Uiso 1.00 calc . . . H(59) H 0.4184 0.3797 0.0956 0.0440 Uiso 1.00 calc . . . H(60) H 0.4995 0.3015 0.2346 0.0485 Uiso 1.00 calc . . . H(61) H 0.5343 0.4154 0.2530 0.0485 Uiso 1.00 calc . . .