#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003464.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_2003464 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 825 _journal_page_last 828 _publ_section_title ; (2,3,7,8,12,13,17,18-Octaethylporphinato)perchloratomanganese(III) ; _chemical_formula_moiety 'C36 H44 Cl Mn N4 O4' _chemical_formula_sum 'C36 H44 Cl Mn N4 O4' _chemical_formula_weight 687.14 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' x,1/2-y,1/2+z -x,-y,-z -x,1/2+y,1/2-z _cell_length_a 13.457(1) _cell_length_b 14.082(2) _cell_length_c 18.845(1) _cell_angle_alpha 90.00 _cell_angle_beta 105.86(1) _cell_angle_gamma 90.00 _cell_volume 3435.2(6) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.329 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _cell_measurement_reflns_used 250 _cell_measurement_theta_min 5.1 _cell_measurement_theta_max 20.8 _exptl_absorpt_coefficient_mu 0.506 _cell_measurement_temperature 127(2) _exptl_crystal_description square-bipyramid _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.15 _exptl_crystal_colour black _chemical_compound_source ? _diffrn_measurement_device 'Enraf-Nonius FAST area-detector' _diffrn_measurement_method '\w or ellipsoid-mask fitting' _exptl_absorpt_correction_type 'DIFABS (Walker & Stuart, 1983)' _exptl_absorpt_correction_T_min 0.675 _exptl_absorpt_correction_T_max 0.773 _diffrn_reflns_number 25492 _reflns_number_total 8588 _reflns_number_observed 7058 _reflns_observed_criterion >2sigma(I) _diffrn_reflns_av_R_equivalents 0.0459 _diffrn_reflns_theta_max 29.75 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 21 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 'insignificant' _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0463 _refine_ls_wR_factor_obs 0.1090 _refine_ls_wR_factor_all 0.1170 _refine_ls_goodness_of_fit_obs 1.101 _refine_ls_goodness_of_fit_all 1.067 _refine_ls_number_reflns 8588 _refine_ls_number_parameters 423 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme 'w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+3.4902P] where P' _refine_ls_shift/esd_max 0.000 _refine_diff_density_max 0.966 _refine_diff_density_min -0.755 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag 'Mn' 'Mn' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.3368 0.7 'Cl' 'Cl' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.1484 0.1 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0106 0.006 'N' 'N' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0061 0.003 'C' 'C' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0033 0.001 'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000 loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Mn 1 0.35410(2) -0.01179(2) 0.05945(2) 0.01205(8) N(1) 1 0.23946(12) -0.10679(11) 0.03400(9) 0.0128(3) N(2) 1 0.26936(13) 0.07572(11) -0.01715(9) 0.0138(3) N(3) 1 0.47628(13) 0.07420(11) 0.07083(9) 0.0152(3) N(4) 1 0.44663(12) -0.10843(11) 0.12172(9) 0.0145(3) C(a1) 1 0.23893(15) -0.19570(12) 0.06487(10) 0.0138(4) C(a2) 1 0.14080(15) -0.09344(13) -0.01113(10) 0.0135(4) C(a3) 1 0.1677(2) 0.06444(13) -0.05711(10) 0.0147(4) C(a4) 1 0.2984(2) 0.16315(13) -0.03769(11) 0.0160(4) C(a5) 1 0.4771(2) 0.16276(13) 0.03977(11) 0.0164(4) C(a6) 1 0.57557(15) 0.06001(14) 0.11459(11) 0.0159(4) C(a7) 1 0.5480(2) -0.09686(13) 0.16193(11) 0.0164(4) C(a8) 1 0.4179(2) -0.19587(13) 0.14225(11) 0.0157(4) C(b1) 1 0.1390(2) -0.23915(13) 0.03743(11) 0.0153(4) C(b2) 1 0.07795(15) -0.17587(13) -0.00965(11) 0.0146(4) C(b3) 1 0.1332(2) 0.14501(14) -0.10467(11) 0.0180(4) C(b4) 1 0.2146(2) 0.20628(13) -0.09232(11) 0.0179(4) C(b5) 1 0.5782(2) 0.20466(14) 0.06464(11) 0.0188(4) C(b6) 1 0.6396(2) 0.14064(14) 0.11037(11) 0.0181(4) C(b7) 1 0.5832(2) -0.17798(14) 0.20882(11) 0.0175(4) C(b8) 1 0.5021(2) -0.23937(14) 0.19658(11) 0.0179(4) C(m1) 1 0.3216(2) -0.23623(13) 0.11549(11) 0.0160(4) H(m1) 1 0.3113(2) -0.29737(13) 0.13360(11) 0.019 C(m2) 1 0.10688(15) -0.01341(13) -0.05264(10) 0.0151(4) H(m2) 1 0.03638(15) -0.01146(13) -0.08032(10) 0.018 C(m3) 1 0.3944(2) 0.20371(13) -0.01070(11) 0.0182(4) H(m3) 1 0.4044(2) 0.26516(13) -0.02836(11) 0.022 C(m4) 1 0.60877(15) -0.01929(14) 0.15708(11) 0.0175(4) H(m4) 1 0.67901(15) -0.02085(14) 0.18534(11) 0.021 C(11) 1 0.1107(2) -0.33633(14) 0.05781(13) 0.0227(4) H(11a) 1 0.0349(2) -0.33959(14) 0.04924(13) 0.027 H(11b) 1 0.1429(2) -0.34666(14) 0.11112(13) 0.027 C(21) 1 -0.0308(2) -0.18841(15) -0.05566(12) 0.0197(4) H(21a) 1 -0.0687(2) -0.12793(15) -0.05703(12) 0.024 H(21b) 1 -0.0652(2) -0.23715(15) -0.03281(12) 0.024 C(31) 1 0.0297(2) 0.1548(2) -0.15903(13) 0.0244(5) H(31a) 1 0.0190(2) 0.2220(2) -0.17470(13) 0.029 H(31b) 1 -0.0244(2) 0.1376(2) -0.13470(13) 0.029 C(41) 1 0.2196(2) 0.30122(14) -0.12685(12) 0.0218(4) H(41a) 1 0.1659(2) 0.30413(14) -0.17469(12) 0.026 H(41b) 1 0.2877(2) 0.30813(14) -0.13688(12) 0.026 C(51) 1 0.6064(2) 0.30176(15) 0.04332(13) 0.0246(5) H(51a) 1 0.5736(2) 0.31178(15) -0.00994(13) 0.030 H(51b) 1 0.6822(2) 0.30503(15) 0.05145(13) 0.030 C(61) 1 0.7524(2) 0.1493(2) 0.14909(12) 0.0231(4) H(61a) 1 0.7842(2) 0.1941(2) 0.12128(12) 0.028 H(61b) 1 0.7855(2) 0.0866(2) 0.14856(12) 0.028 C(71) 1 0.6873(2) -0.1882(2) 0.26288(12) 0.0225(4) H(71a) 1 0.7398(2) -0.1588(2) 0.24192(12) 0.027 H(71b) 1 0.7040(2) -0.2565(2) 0.27052(12) 0.027 C(81) 1 0.4979(2) -0.3345(2) 0.23104(12) 0.0230(4) H(81a) 1 0.4332(2) -0.3390(2) 0.24622(12) 0.028 H(81b) 1 0.5565(2) -0.3397(2) 0.27606(12) 0.028 C(12) 1 0.1443(3) -0.4155(2) 0.0147(2) 0.0456(7) H(12a) 1 0.1245(16) -0.4770(2) 0.0312(9) 0.068 H(12b) 1 0.2194(3) -0.4133(10) 0.0233(10) 0.068 H(12c) 1 0.1106(14) -0.4074(9) -0.0380(2) 0.068 C(22) 1 -0.0353(2) -0.2187(2) -0.13468(14) 0.0318(5) H(22a) 1 -0.1076(2) -0.2253(13) -0.1634(3) 0.048 H(22b) 1 0.0002(13) -0.2796(7) -0.1336(2) 0.048 H(22c) 1 -0.0015(13) -0.1705(7) -0.1575(4) 0.048 C(32) 1 0.0175(2) 0.0923(2) -0.22732(13) 0.0325(5) H(32a) 1 -0.0516(6) 0.1013(11) -0.2609(5) 0.049 H(32b) 1 0.0267(15) 0.0255(2) -0.2123(2) 0.049 H(32c) 1 0.0697(10) 0.1100(10) -0.2524(6) 0.049 C(42) 1 0.2039(2) 0.3839(2) -0.0787(2) 0.0369(6) H(42a) 1 0.2076(16) 0.4439(2) -0.1041(5) 0.055 H(42b) 1 0.2578(10) 0.3825(9) -0.0317(5) 0.055 H(42c) 1 0.1360(7) 0.3783(8) -0.0693(10) 0.055 C(52) 1 0.5729(2) 0.3812(2) 0.0869(2) 0.0383(6) H(52a) 1 0.5971(14) 0.4424(2) 0.0731(9) 0.057 H(52b) 1 0.6028(13) 0.3704(8) 0.1398(2) 0.057 H(52c) 1 0.4974(3) 0.3820(10) 0.0758(9) 0.057 C(62) 1 0.7750(2) 0.1833(2) 0.22853(14) 0.0352(6) H(62a) 1 0.8499(2) 0.1863(14) 0.2504(4) 0.053 H(62b) 1 0.7446(13) 0.1389(8) 0.2568(3) 0.053 H(62c) 1 0.7450(13) 0.2465(6) 0.2296(2) 0.053 C(72) 1 0.6932(2) -0.1423(3) 0.3372(2) 0.0532(9) H(72a) 1 0.7632(6) -0.1493(16) 0.3699(5) 0.080 H(72b) 1 0.6439(14) -0.1734(12) 0.3595(6) 0.080 H(72c) 1 0.6761(19) -0.0747(4) 0.3300(2) 0.080 C(82) 1 0.5026(2) -0.4173(2) 0.18025(15) 0.0304(5) H(82a) 1 0.5014(15) -0.4772(2) 0.2065(4) 0.046 H(82b) 1 0.5663(7) -0.4134(8) 0.1648(8) 0.046 H(82c) 1 0.4429(8) -0.4147(8) 0.1367(5) 0.046 Cl 1 0.24208(4) 0.00980(3) 0.19261(3) 0.01641(10) O(1) 1 0.30622(12) 0.05260(10) 0.15020(8) 0.0216(3) O(2) 1 0.23653(14) 0.07623(12) 0.24836(9) 0.0305(4) O(3) 1 0.2872(2) -0.07667(12) 0.22398(10) 0.0366(4) O(4) 1 0.14254(12) -0.00647(14) 0.14352(10) 0.0351(4) loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Mn 0.01101(14) -0.00203(10) 0.00251(11) 0.01261(13) -0.00053(10) 0.01215(14) N(1) 0.0122(7) -0.0012(5) 0.0023(6) 0.0128(7) -0.0014(5) 0.0129(7) N(2) 0.0147(8) -0.0014(6) 0.0050(6) 0.0143(7) 0.0004(5) 0.0130(7) N(3) 0.0130(8) -0.0038(6) 0.0049(7) 0.0162(7) -0.0027(6) 0.0167(8) N(4) 0.0121(8) -0.0006(6) 0.0030(6) 0.0152(7) -0.0008(6) 0.0157(8) C(a1) 0.0153(9) -0.0015(6) 0.0058(7) 0.0130(8) -0.0011(6) 0.0140(8) C(a2) 0.0133(9) -0.0010(7) 0.0041(7) 0.0163(8) -0.0026(6) 0.0113(8) C(a3) 0.0152(9) 0.0014(7) 0.0037(7) 0.0156(8) -0.0011(6) 0.0133(8) C(a4) 0.0204(10) -0.0002(7) 0.0084(8) 0.0148(8) 0.0000(7) 0.0149(9) C(a5) 0.0182(10) -0.0055(7) 0.0080(8) 0.0183(8) -0.0035(7) 0.0147(9) C(a6) 0.0128(9) -0.0031(7) 0.0066(8) 0.0205(9) -0.0063(7) 0.0160(9) C(a7) 0.0135(9) 0.0011(7) 0.0033(8) 0.0183(8) -0.0042(7) 0.0171(9) C(a8) 0.0157(9) 0.0013(7) 0.0036(8) 0.0157(8) -0.0001(7) 0.0152(9) C(b1) 0.0145(9) -0.0030(7) 0.0060(8) 0.0162(8) -0.0025(7) 0.0163(9) C(b2) 0.0135(9) -0.0021(7) 0.0054(7) 0.0172(8) -0.0027(7) 0.0140(9) C(b3) 0.0197(10) 0.0031(7) 0.0064(8) 0.0171(9) 0.0024(7) 0.0179(9) C(b4) 0.0228(10) 0.0016(7) 0.0072(8) 0.0157(8) 0.0010(7) 0.0164(9) C(b5) 0.0192(10) -0.0073(7) 0.0109(8) 0.0212(9) -0.0057(7) 0.0192(10) C(b6) 0.0152(9) -0.0065(7) 0.0097(8) 0.0240(9) -0.0092(7) 0.0182(9) C(b7) 0.0144(9) 0.0036(7) 0.0040(8) 0.0208(9) -0.0023(7) 0.0172(9) C(b8) 0.0158(9) 0.0039(7) 0.0034(8) 0.0201(9) 0.0010(7) 0.0170(9) C(m1) 0.0172(9) 0.0008(7) 0.0050(8) 0.0143(8) 0.0015(7) 0.0167(9) C(m2) 0.0140(9) -0.0005(7) 0.0035(7) 0.0167(8) -0.0021(7) 0.0142(8) C(m3) 0.0230(10) -0.0055(7) 0.0078(8) 0.0152(8) -0.0013(7) 0.0176(9) C(m4) 0.0113(8) -0.0009(7) 0.0046(8) 0.0220(9) -0.0057(7) 0.0193(9) C(11) 0.0204(10) -0.0053(8) 0.0053(9) 0.0190(9) 0.0030(8) 0.0279(11) C(21) 0.0136(9) -0.0032(7) 0.0031(8) 0.0225(9) -0.0010(7) 0.0218(10) C(31) 0.0187(10) 0.0041(8) 0.0014(9) 0.0235(10) 0.0070(8) 0.0281(11) C(41) 0.0265(11) 0.0005(8) 0.0095(9) 0.0181(9) 0.0051(7) 0.0225(10) C(51) 0.0272(11) -0.0104(8) 0.0115(10) 0.0235(10) -0.0033(8) 0.0255(11) C(61) 0.0152(10) -0.0073(8) 0.0081(9) 0.0301(11) -0.0102(8) 0.0255(11) C(71) 0.0145(9) 0.0050(8) -0.0001(8) 0.0277(10) -0.0023(8) 0.0221(10) C(81) 0.0176(10) 0.0046(8) 0.0044(9) 0.0258(10) 0.0093(8) 0.0247(11) C(12) 0.066(2) -0.0067(12) 0.028(2) 0.0173(11) -0.0059(11) 0.060(2) C(22) 0.0238(12) -0.0027(10) -0.0022(10) 0.0387(13) -0.0139(10) 0.0275(12) C(32) 0.0282(12) -0.0033(10) 0.0011(10) 0.0471(14) 0.0062(10) 0.0191(11) C(42) 0.052(2) 0.0023(10) 0.0263(14) 0.0194(10) 0.0012(10) 0.047(2) C(52) 0.054(2) -0.0093(11) 0.0192(14) 0.0230(11) -0.0097(10) 0.0419(15) C(62) 0.0225(12) -0.0091(11) 0.0060(10) 0.053(2) -0.0177(11) 0.0294(13) C(72) 0.037(2) 0.030(2) -0.0092(12) 0.083(2) -0.0223(14) 0.0287(14) C(82) 0.0282(12) 0.0003(8) 0.0047(11) 0.0192(10) 0.0042(9) 0.0409(14) Cl 0.0175(2) -0.0006(2) 0.0061(2) 0.0170(2) -0.0026(2) 0.0157(2) O(1) 0.0297(8) -0.0108(6) 0.0066(6) 0.0178(7) -0.0055(5) 0.0174(7) O(2) 0.0407(10) -0.0043(7) 0.0192(8) 0.0282(8) -0.0129(7) 0.0283(9) O(3) 0.0564(12) 0.0130(8) 0.0175(9) 0.0256(8) 0.0102(7) 0.0311(9) O(4) 0.0163(8) -0.0073(7) 0.0062(7) 0.0541(11) -0.0103(8) 0.0345(10) _cod_database_code 2003464