#------------------------------------------------------------------------------ #$Date: 2008-03-02 13:05:05 +0000 (Sun, 02 Mar 2008) $ #$Revision: 197 $ #$URL: svn://www.crystallography.net/cod/cif/5/5000342.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_5000342 ## 'minor manual editing of SDT2CIF v. 1.2 BETA output' _chemical_formula_sum 'C105 H102 Cl18 Mn12 N6 O30' _chemical_formula_moiety 'C98 H88 Cl4 Mn12 N6 O30, 7(C H2 Cl2)' _chemical_formula_weight 3225.39 _cell_length_a 36.774(3) _cell_length_b 14.9295(12) _cell_length_c 27.037(2) _cell_angle_alpha 90 _cell_angle_beta 121.884(4) _cell_angle_gamma 90 _cell_volume 12604.3(19) _cell_formula_units_Z 4 _cell_measurement_reflns_used 255 _cell_measurement_theta_min 7.51 _cell_measurement_theta_max 13.37 _cell_measurement_temperature 105 _exptl_crystal_colour black _exptl_crystal_description 'triangular plate' _exptl_crystal_size_max .40 _exptl_crystal_size_mid .30 _exptl_crystal_size_min .25 _exptl_crystal_density_diffrn 1.7 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 6480 _exptl_absorpt_coefficient_mu 1.6119 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details Tompa _exptl_absorpt_correction_T_min 0.615 _exptl_absorpt_correction_T_max 0.724 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2+y,z -x,y,1/2-z 1/2-x,1/2+y,1/2-z x,-y,1/2+z 1/2+x,1/2-y,1/2+z -x,-y,-z 1/2-x,1/2-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 22434 _diffrn_reflns_av_R_equivalents 0.038 _diffrn_reflns_theta_min 3.02457 _diffrn_reflns_theta_max 25.1043 _diffrn_reflns_theta_full 0 _diffrn_measured_fraction_theta_max 1 _diffrn_measured_fraction_theta_full 0 _diffrn_reflns_limit_h_min -43 _diffrn_reflns_limit_h_max 43 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _diffrn_standards_number 4 _diffrn_standards_decay_% -0.5 _diffrn_standards_interval_count 300 _reflns_number_total 11190 _reflns_number_gt 7908 _reflns_threshold_expression F^2^>2.0\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 7908 _refine_ls_number_parameters 772 _refine_ls_hydrogen_treatment noref _refine_ls_extinction_coef -0.000000003(5) _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)+(.07F)^2^ _refine_ls_R_factor_gt 0.0353 _refine_ls_wR_factor_ref 0.0379 _refine_ls_goodness_of_fit_ref 0.8413 _refine_ls_shift/su_max 0.155 _refine_diff_density_max 0.26 _refine_diff_density_min -0.26 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 0.250252(19) 0.14902(4) 0.98231(3) 0.0121(3) Uani 1 0 . MN2 MN 0.153814(19) 0.20492(4) 0.95397(3) 0.0125(3) Uani 1 0 . MN3 MN 0.294729(19) 0.21134(4) 1.10901(3) 0.0126(3) Uani 1 0 . MN4 MN 0.20966(2) 0.08799(4) 1.06420(3) 0.0127(3) Uani 1 0 . MN5 MN 0.20898(2) 0.29124(4) 1.09988(3) 0.0134(3) Uani 1 0 . MN6 MN 0.12151(2) 0.17933(4) 1.04326(3) 0.0155(3) Uani 1 0 . CL7 CL 0.26260(3) 0.15301(7) 1.16980(4) 0.0177(5) Uani 1 0 . CL8 CL 0.07789(3) 0.12028(8) 1.07853(5) 0.0212(5) Uani 1 0 . O9 O 0.20576(8) 0.23410(19) 0.96246(12) 0.0123(12) Uani 1 0 . O10 O 0.18052(9) 0.20263(19) 1.03894(12) 0.0137(13) Uani 1 0 . O11 O 0.25557(8) 0.12432(19) 1.05546(12) 0.0129(13) Uani 1 0 . O12 O 0.25298(9) 0.30517(19) 1.08584(12) 0.0137(13) Uani 1 0 . O13 O 0.20783(10) 0.0359(2) 0.93002(13) 0.0238(15) Uani 1 0 . C14 C 0.17809(13) 0.0179(3) 0.9373(2) 0.021(2) Uani 1 0 . O15 O 0.17076(10) 0.0513(2) 0.97241(13) 0.0218(14) Uani 1 0 . C16 C 0.14409(14) -0.0487(3) 0.89360(19) 0.022(2) Uani 1 0 . C17 C 0.10660(15) -0.0617(3) 0.8931(2) 0.026(2) Uani 1 0 . C18 C 0.07447(15) -0.1201(3) 0.8516(2) 0.027(2) Uani 1 0 . C19 C 0.08134(18) -0.1630(4) 0.8136(2) 0.038(3) Uani 1 0 . C20 C 0.11959(17) -0.1518(3) 0.8131(2) 0.033(3) Uani 1 0 . C21 C 0.14975(16) -0.0947(3) 0.8528(2) 0.028(2) Uani 1 0 . O22 O 0.20562(9) 0.4404(2) 0.99933(13) 0.0174(14) Uani 1 0 . C23 C 0.18350(13) 0.4593(3) 1.02162(18) 0.0178(19) Uani 1 0 . O24 O 0.17693(9) 0.4084(2) 1.05280(13) 0.0185(14) Uani 1 0 . C25 C 0.16303(14) 0.5498(3) 1.00738(19) 0.020(2) Uani 1 0 . C26 C 0.16600(15) 0.6070(3) 0.9688(2) 0.026(2) Uani 1 0 . C27 C 0.14390(17) 0.6870(3) 0.9523(2) 0.030(2) Uani 1 0 . C28 C 0.11855(16) 0.7106(3) 0.9738(2) 0.032(2) Uani 1 0 . C29 C 0.11683(16) 0.6568(3) 1.0139(2) 0.032(3) Uani 1 0 . C30 C 0.13897(16) 0.5771(3) 1.0306(2) 0.028(2) Uani 1 0 . O31 O 0.12868(9) 0.3308(2) 0.91776(13) 0.0171(14) Uani 1 0 . C32 C 0.13167(13) 0.3817(3) 0.88341(18) 0.0184(19) Uani 1 0 . O33 O 0.15792(9) 0.3734(2) 0.86614(12) 0.0172(13) Uani 1 0 . C34 C 0.10175(13) 0.4602(3) 0.85985(18) 0.0181(19) Uani 1 0 . C35 C 0.07681(14) 0.4795(3) 0.8830(2) 0.024(2) Uani 1 0 . C36 C 0.04952(15) 0.5518(3) 0.8631(2) 0.029(2) Uani 1 0 . C37 C 0.04688(15) 0.6058(3) 0.8193(2) 0.029(2) Uani 1 0 . C38 C 0.07126(16) 0.5864(3) 0.7955(2) 0.029(2) Uani 1 0 . C39 C 0.09891(14) 0.5133(3) 0.8160(2) 0.024(2) Uani 1 0 . O40 O 0.12606(9) 0.1629(2) 0.86960(12) 0.0169(13) Uani 1 0 . C41 C 0.13382(14) 0.1656(3) 0.82914(19) 0.017(2) Uani 1 0 . O42 O 0.16352(9) 0.2098(2) 0.83000(12) 0.0175(13) Uani 1 0 . C43 C 0.10605(14) 0.1107(3) 0.77599(19) 0.019(2) Uani 1 0 . C44 C 0.11970(15) 0.0920(3) 0.7376(2) 0.024(2) Uani 1 0 . C45 C 0.09505(16) 0.0392(3) 0.6893(2) 0.029(2) Uani 1 0 . C46 C 0.05616(16) 0.0068(3) 0.6778(2) 0.029(2) Uani 1 0 . C47 C 0.04194(15) 0.0258(3) 0.7152(2) 0.030(2) Uani 1 0 . C48 C 0.06700(15) 0.0773(3) 0.7643(2) 0.024(2) Uani 1 0 . O49 O 0.16510(9) 0.06172(19) 1.07688(13) 0.0170(14) Uani 1 0 . C50 C 0.15608(14) -0.0240(3) 1.08997(19) 0.021(2) Uani 1 0 . C51 C 0.16397(14) -0.0983(3) 1.0588(2) 0.022(2) Uani 1 0 . C52 C 0.21035(14) -0.1137(3) 1.08189(19) 0.020(2) Uani 1 0 . C53 C 0.22797(16) -0.1987(3) 1.0963(2) 0.028(2) Uani 1 0 . C54 C 0.27140(16) -0.2107(3) 1.1199(2) 0.032(3) Uani 1 0 . C55 C 0.29659(15) -0.1367(3) 1.1289(2) 0.028(2) Uani 1 0 . C56 C 0.27748(14) -0.0533(3) 1.1130(2) 0.022(2) Uani 1 0 . N57 N 0.23521(11) -0.0412(2) 1.08970(15) 0.0173(17) Uani 1 0 . O58 O 0.16508(9) 0.2641(2) 1.11438(12) 0.0171(14) Uani 1 0 . C59 C 0.16327(16) 0.2868(4) 1.1640(2) 0.031(2) Uani 1 0 . C60 C 0.20760(16) 0.2964(3) 1.2187(2) 0.028(2) Uani 1 0 . C61 C 0.23139(14) 0.3757(3) 1.21575(19) 0.024(2) Uani 1 0 . C62 C 0.24509(16) 0.4453(4) 1.2553(2) 0.029(2) Uani 1 0 . C63 C 0.26816(17) 0.5156(4) 1.2524(2) 0.033(3) Uani 1 0 . C64 C 0.27712(17) 0.5142(3) 1.2092(2) 0.033(3) Uani 1 0 . C65 C 0.26226(15) 0.4450(3) 1.1697(2) 0.025(2) Uani 1 0 . N66 N 0.23932(11) 0.3773(2) 1.17214(15) 0.0174(16) Uani 1 0 . O67 O 0.10411(9) 0.1719(2) 0.95378(12) 0.0163(13) Uani 1 0 . C68 C 0.06221(14) 0.1754(3) 0.9031(2) 0.023(2) Uani 1 0 . C69 C 0.02958(14) 0.1923(3) 0.9207(2) 0.024(2) Uani 1 0 . C70 C 0.03542(14) 0.2826(3) 0.9487(2) 0.025(2) Uani 1 0 . C71 C 0.00484(15) 0.3501(4) 0.9218(2) 0.031(2) Uani 1 0 . C72 C 0.01187(17) 0.4318(4) 0.9489(2) 0.035(3) Uani 1 0 . C73 C 0.05001(17) 0.4469(4) 1.0018(2) 0.034(3) Uani 1 0 . C74 C 0.07910(15) 0.3769(3) 1.0248(2) 0.025(2) Uani 1 0 . N75 N 0.07261(12) 0.2963(3) 1.00049(16) 0.0220(18) Uani 1 0 . C76 C 0 0.3662(6) 0.75 0.090(6) Uani 1 0 . CL77 CL 0.03634(8) 0.30169(15) 0.74188(9) 0.1047(13) Uani 1 0 . C78 C -0.03411(15) 0.0937(3) 0.9822(2) 0.029(2) Uani 1 0 . CL79 CL -0.04616(4) 0.06801(11) 1.03596(6) 0.0421(7) Uani 1 0 . CL80 CL -0.06025(5) 0.19150(10) 0.94394(7) 0.0481(8) Uani 1 0 . C81 C 0.0330(2) 0.2991(4) 1.1121(3) 0.056(4) Uani 1 0 . CL82 CL 0.02380(7) 0.23386(12) 1.15823(10) 0.0784(14) Uani 1 0 . CL83 CL 0.06499(5) 0.39269(11) 1.15058(7) 0.0487(8) Uani 1 0 . C84 C 0.13893(18) 0.3058(4) 0.6970(2) 0.043(3) Uani 1 0 . CL85 CL 0.17244(5) 0.25488(13) 0.67714(7) 0.0568(8) Uani 1 0 . CL86 CL 0.11850(6) 0.40834(13) 0.66177(9) 0.0717(11) Uani 1 0 . H1 H 0.1025 -0.0309 0.921 0.0377 Uiso 1 0 . H2 H 0.0484 -0.1296 0.8512 0.0393 Uiso 1 0 . H3 H 0.0589 -0.2017 0.7846 0.0507 Uiso 1 0 . H4 H 0.1236 -0.184 0.7852 0.0463 Uiso 1 0 . H5 H 0.1755 -0.0841 0.8526 0.0406 Uiso 1 0 . H6 H 0.1834 0.5899 0.9532 0.0369 Uiso 1 0 . H7 H 0.1459 0.727 0.9259 0.0437 Uiso 1 0 . H8 H 0.1016 0.7644 0.9601 0.0442 Uiso 1 0 . H9 H 0.1001 0.6756 1.03 0.0428 Uiso 1 0 . H10 H 0.1379 0.5398 1.0584 0.0405 Uiso 1 0 . H11 H 0.0784 0.4416 0.9128 0.0364 Uiso 1 0 . H12 H 0.0323 0.5649 0.8792 0.0411 Uiso 1 0 . H13 H 0.0286 0.6574 0.8066 0.0393 Uiso 1 0 . H14 H 0.0689 0.6243 0.7646 0.0414 Uiso 1 0 . H15 H 0.1165 0.4999 0.7998 0.0354 Uiso 1 0 . H16 H 0.1464 0.1163 0.7457 0.0356 Uiso 1 0 . H17 H 0.1048 0.0269 0.6634 0.0395 Uiso 1 0 . H18 H 0.0384 -0.0293 0.644 0.0396 Uiso 1 0 . H19 H 0.015 0.0035 0.7076 0.042 Uiso 1 0 . H20 H 0.0572 0.0902 0.7901 0.036 Uiso 1 0 . H21 H 0.1738 -0.0346 1.1311 0.034 Uiso 1 0 . H22 H 0.1267 -0.0267 1.0795 0.034 Uiso 1 0 . H23 H 0.1518 -0.1528 1.0622 0.0345 Uiso 1 0 . H24 H 0.1499 -0.0829 1.0184 0.0345 Uiso 1 0 . H25 H 0.2096 -0.2494 1.0891 0.039 Uiso 1 0 . H26 H 0.284 -0.2698 1.1306 0.0416 Uiso 1 0 . H27 H 0.327 -0.1419 1.1463 0.0415 Uiso 1 0 . H28 H 0.2952 -0.0018 1.1189 0.0325 Uiso 1 0 . H29 H 0.1475 0.2417 1.1701 0.0417 Uiso 1 0 . H30 H 0.1484 0.3425 1.1571 0.0417 Uiso 1 0 . H31 H 0.2237 0.2426 1.2235 0.0393 Uiso 1 0 . H32 H 0.2051 0.3019 1.2521 0.0393 Uiso 1 0 . H33 H 0.2378 0.4454 1.2847 0.0387 Uiso 1 0 . H34 H 0.2789 0.5639 1.281 0.0465 Uiso 1 0 . H35 H 0.2929 0.5623 1.2055 0.0418 Uiso 1 0 . H36 H 0.2683 0.4456 1.1391 0.0365 Uiso 1 0 . H37 H 0.0608 0.2212 0.878 0.0351 Uiso 1 0 . H38 H 0.0562 0.1188 0.883 0.0351 Uiso 1 0 . H39 H 0.001 0.19 0.8862 0.0348 Uiso 1 0 . H40 H 0.0315 0.1469 0.9466 0.0348 Uiso 1 0 . H41 H -0.0212 0.3381 0.8838 0.0443 Uiso 1 0 . H42 H -0.0102 0.477 0.931 0.046 Uiso 1 0 . H43 H 0.0558 0.5045 1.0209 0.0447 Uiso 1 0 . H44 H 0.1058 0.3869 1.0615 0.0369 Uiso 1 0 . H45 H 0.0157 0.4055 0.7835 0.0824 Uiso 1 0 . H46 H -0.0036 0.1013 1 0.042 Uiso 1 0 . H47 H -0.0425 0.0445 0.955 0.042 Uiso 1 0 . H48 H 0.0475 0.2639 1.0971 0.0615 Uiso 1 0 . H49 H 0.0064 0.3188 1.0786 0.0615 Uiso 1 0 . H50 H 0.155 0.3154 0.7387 0.0519 Uiso 1 0 . H51 H 0.1157 0.2661 0.6882 0.0519 Uiso 1 0 .