#------------------------------------------------------------------------------ #$Date: 2008-03-16 12:50:27 +0000 (Sun, 16 Mar 2008) $ #$Revision: 279 $ #$URL: svn://www.crystallography.net/cod/cif/5/5000340.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_5000340 ## 'minor manual editing of SDT2CIF v. 1.2 BETA output' _chemical_formula_sum 'C58 H78 Cl2 Mn4 N8 O26' _chemical_formula_moiety ? _chemical_formula_weight 1593.95 _cell_length_a 11.914(4) _cell_length_b 15.342(5) _cell_length_c 9.660(3) _cell_angle_alpha 104.577(17) _cell_angle_beta 93.422(17) _cell_angle_gamma 106.063(15) _cell_volume 1626.1(9) _cell_formula_units_Z 1 _cell_measurement_reflns_used 30 _cell_measurement_theta_min 8.69 _cell_measurement_theta_max 10.22 _cell_measurement_temperature 105. _exptl_crystal_colour brown _exptl_crystal_description prism _exptl_crystal_size_max .32 _exptl_crystal_size_mid .20 _exptl_crystal_size_min .18 _exptl_crystal_density_diffrn 1.628 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 824 _exptl_absorpt_coefficient_mu 0.9317 _exptl_absorpt_correction_type none _exptl_absorpt_process_details none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_ambient_temperature 105. _diffrn_measurement_device_type 'refurbished Picker diffractometer' _diffrn_measurement_method '\q/2\q scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 6313 _diffrn_reflns_av_R_equivalents 0.198 _diffrn_reflns_theta_min 3.02791 _diffrn_reflns_theta_max 24.9987 _diffrn_reflns_theta_full 0 _diffrn_measured_fraction_theta_max 1 _diffrn_measured_fraction_theta_full 0 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_standards_number 4 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 400 _reflns_number_total 5709 _reflns_number_gt 3042 _reflns_threshold_expression F^2^>2.33\s(F^2^) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source MN Mn 0.295 0.729 'International Tables Vol. IV (1974) Table 2.2B' CL Cl 0.132 0.159 'International Tables Vol. IV (1974) Table 2.2B' O O 0.008 0.006 'International Tables Vol. IV (1974) Table 2.2B' N N 0.004 0.003 'International Tables Vol. IV (1974) Table 2.2B' C C 0.002 0.002 'International Tables Vol. IV (1974) Table 2.2B' H H 0 0 'International Tables Vol. IV (1974) Table 2.2B' _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_number_reflns 3039 _refine_ls_number_parameters 417 _refine_ls_hydrogen_treatment ? _refine_ls_extinction_coef -0.00000026(15) _refine_ls_extinction_method Zachariasen _refine_ls_extinction_expression ; Larson, A. C. (1967). Acta Cryst. 23, p. 664. Eq. (3) ; _refine_ls_abs_structure_details none _refine_ls_abs_structure_Flack ? _refine_ls_weighting_scheme calc _refine_ls_weighting_details w^-1^=\s^2^(F)+(.03F)^2^ _refine_ls_R_factor_gt 0.0871 _refine_ls_wR_factor_ref 0.0679 _refine_ls_goodness_of_fit_ref 2.2652 _refine_ls_shift/su_max 0.0261 _refine_diff_density_max 1.16 _refine_diff_density_min -1.19 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_disorder_group _atom_site_disorder_assembly MN1 MN 0.95747(9) 0.94014(7) 0.33131(12) 0.0191(5) Uani 1 0 . MN2 MN 0.88497(10) 1.13780(8) 0.46560(12) 0.0249(5) Uani 1 0 . O3 O 1.0549(4) 0.9057(3) 0.1832(5) 0.024(2) Uani 1 0 . C4 C 1.1357(6) 0.8656(5) 0.1962(8) 0.025(3) Uani 1 0 . O5 O 1.1738(4) 0.8507(3) 0.3047(5) 0.026(2) Uani 1 0 . C6 C 1.1869(6) 0.8383(5) 0.0567(8) 0.034(3) Uani 1 0 . O7 O 0.9549(4) 1.0511(3) 0.2838(5) 0.0189(19) Uani 1 0 . C8 C 1.0266(6) 1.0931(5) 0.1963(8) 0.029(3) Uani 1 0 . C9 C 1.0463(6) 1.2005(5) 0.2326(8) 0.023(3) Uani 1 0 . N10 N 0.9916(5) 1.2335(4) 0.3441(6) 0.023(2) Uani 1 0 . C11 C 1.0057(8) 1.3291(5) 0.3789(8) 0.033(3) Uani 1 0 . C12 C 0.9471(9) 1.3647(6) 0.5057(9) 0.052(4) Uani 1 0 . O13 O 0.8870(6) 1.2905(4) 0.5598(6) 0.057(3) Uani 1 0 . C14 C 1.1048(7) 1.2535(5) 0.1546(8) 0.030(3) Uani 1 0 . C15 C 1.1203(8) 1.3485(6) 0.1903(9) 0.044(4) Uani 1 0 . C16 C 1.0660(9) 1.3853(6) 0.3087(10) 0.047(4) Uani 1 0 . O17 O 1.1165(4) 1.0066(3) 0.5047(5) 0.0171(19) Uani 1 0 . C18 C 1.2234(6) 1.0577(5) 0.4779(8) 0.024(3) Uani 1 0 . C19 C 1.3279(6) 1.0458(6) 0.5653(7) 0.030(3) Uani 1 0 . N20 N 0.6958(5) 1.0349(4) 0.3985(6) 0.024(3) Uani 1 0 . C21 C 0.6035(7) 1.0467(6) 0.3192(8) 0.033(4) Uani 1 0 . C22 C 0.6303(8) 1.1334(7) 0.2735(10) 0.049(5) Uani 1 0 . O23 O 0.7454(7) 1.1778(5) 0.2921(9) 0.042(4) Uani 0.742(16) 0 . C24 C 1.4346(6) 1.1121(6) 0.5947(8) 0.035(3) Uani 1 0 . C25 C 1.5268(7) 1.0977(6) 0.6711(9) 0.038(4) Uani 1 0 . C26 C 0.4960(7) 0.9823(6) 0.2867(9) 0.039(4) Uani 1 0 . O27 O 0.9442(4) 0.8338(3) 0.3982(5) 0.0227(19) Uani 1 0 . C28 C 0.8795(7) 0.7445(5) 0.3099(9) 0.036(4) Uani 1 0 . C29 C 0.7803(7) 0.7480(5) 0.2111(8) 0.029(3) Uani 1 0 . N30 N 0.7901(5) 0.8310(4) 0.1865(6) 0.022(2) Uani 1 0 . C31 C 0.7056(6) 0.8368(6) 0.0889(8) 0.027(3) Uani 1 0 . C32 C 0.7294(7) 0.9268(6) 0.0510(8) 0.034(3) Uani 1 0 . O33 O 0.6450(6) 0.9280(4) -0.0568(7) 0.069(3) Uani 1 0 . C34 C 0.6844(7) 0.6695(5) 0.1528(9) 0.041(4) Uani 1 0 . C35 C 0.5989(8) 0.6773(7) 0.0568(10) 0.053(4) Uani 1 0 . C36 C 0.6083(7) 0.7624(6) 0.0262(9) 0.036(4) Uani 1 0 . CL37 CL 0.7045(3) 1.4207(2) 0.2634(4) 0.0821(15) Uani 1 0 . O38 O 0.6613(17) 1.4008(13) 0.395(2) 0.301(16) Uani 1 0 . O39 O 0.6258(13) 1.4440(7) 0.1935(15) 0.281(10) Uani 1 0 . O40 O 0.7260(14) 1.3384(6) 0.2029(10) 0.208(9) Uani 1 0 . O41 O 0.7937(8) 1.4950(6) 0.3153(16) 0.189(8) Uani 1 0 . O23A N 0.644(3) 1.224(2) 0.404(3) 0.001(10) Uiso 0.149(14) 0 . N42 N 0.3609(8) 1.2134(6) 0.3115(10) 0.076(3) Uiso 1 0 . C43 C 0.3703(10) 1.2906(9) 0.3714(13) 0.077(3) Uiso 1 0 . C44 C 0.3850(13) 1.3836(10) 0.4436(15) 0.114(5) Uiso 1 0 . C45 C 0.340(2) 0.6246(15) 0.290(2) 0.065(6) Uiso 0.5 0 . C46 C 0.077(2) 0.5740(16) 0.053(3) 0.080(7) Uiso 0.5 0 . C47 C 0.023(2) 0.4729(17) -0.051(3) 0.086(8) Uiso 0.499995 0 . C48 C 0.369(3) 0.556(2) 0.235(4) 0.146(12) Uiso 0.5 0 . C49 C 0.1589(12) 0.5943(9) 0.1848(15) 0.022(3) Uiso 0.5 0 . C50 C 0.277(2) 0.6212(16) 0.153(3) 0.073(7) Uiso 0.5 0 . C51 C 0.270(3) 0.633(2) 0.245(4) 0.115(11) Uiso 0.5 0 . H1 H 1.2029 0.7799 0.0484 0.0457 Uiso 1 0 . H2 H 1.1313 0.8314 -0.0232 0.0457 Uiso 1 0 . H3 H 1.2575 0.8859 0.0579 0.0457 Uiso 1 0 . H4 H 1.1017 1.0828 0.2069 0.04 Uiso 1 0 . H5 H 0.9915 1.0654 0.0977 0.04 Uiso 1 0 . H6 H 1.0045 1.41 0.5797 0.061 Uiso 1 0 . H7 H 0.8915 1.3927 0.4752 0.061 Uiso 1 0 . H8 H 1.1358 1.2246 0.0728 0.0411 Uiso 1 0 . H9 H 1.1654 1.3871 0.1375 0.0561 Uiso 1 0 . H10 H 1.0731 1.4509 0.3378 0.0589 Uiso 1 0 . H11 H 1.2282 1.0356 0.3763 0.0349 Uiso 1 0 . H12 H 1.2276 1.1223 0.5 0.0349 Uiso 1 0 . H13 H 1.409 0.8256 0.6732 0.0609 Uiso 1 0 . H14 H 1.4002 0.8825 0.8274 0.0609 Uiso 1 0 . H15 H 1.4454 1.1672 0.5613 0.0448 Uiso 1 0 . H16 H 1.605 1.1445 0.6937 0.0498 Uiso 1 0 . H17 H 1.5665 1.0061 0.7687 0.0513 Uiso 1 0 . H18 H 0.9309 0.7187 0.2527 0.0485 Uiso 1 0 . H19 H 0.8481 0.7054 0.3686 0.0485 Uiso 1 0 . H20 H 0.7318 0.9752 0.135 0.0455 Uiso 1 0 . H21 H 0.8037 0.9392 0.0167 0.0455 Uiso 1 0 . H22 H 0.6771 0.6121 0.1768 0.0547 Uiso 1 0 . H23 H 0.5327 0.6245 0.0132 0.0669 Uiso 1 0 . H24 H 0.5488 0.7685 -0.0362 0.05 Uiso 1 0 . H25 H 0.4172 1.4294 0.3891 0.1127 Uiso 1 0 . H26 H 0.3121 1.3978 0.4711 0.1127 Uiso 1 0 . H27 H 0.4391 1.4081 0.5353 0.1127 Uiso 1 0 .