#------------------------------------------------------------------------------ #$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $ #$Revision: 176729 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/10/08/1100801.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_1100801 _journal_paper_doi 10.1021/om048987r _chemical_formula_sum 'C34 H62 Cl2 F24 N12 O4 P8 Ru2' _chemical_formula_weight 1679.76 _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 75.545(2) _cell_angle_beta 81.394(2) _cell_angle_gamma 82.551(2) _cell_formula_units_Z 1 _cell_length_a 6.5764(9) _cell_length_b 13.4764(19) _cell_length_c 17.321(2) _cell_measurement_reflns_used 1904 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 26.17 _cell_measurement_theta_min 2.20 _cell_volume 1462.9(3) _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean ? _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _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 0.1425 _diffrn_reflns_av_sigmaI/netI 0.1788 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 14049 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_min 1.75 _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number ? _exptl_absorpt_coefficient_mu 0.953 _exptl_absorpt_correction_T_max 0.9858 _exptl_absorpt_correction_T_min 0.9183 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.907 _exptl_crystal_density_meas 0 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 840 _exptl_crystal_size_max 0.09 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.02 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.929 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 388 _refine_ls_number_reflns 5149 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.929 _refine_ls_R_factor_all 0.1534 _refine_ls_R_factor_gt 0.0669 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0620P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1353 _refine_ls_wR_factor_ref 0.1524 _reflns_number_gt 2715 _reflns_number_total 5149 _reflns_threshold_expression >2sigma(I) _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_original_sg_symbol_H-M P1 _cod_database_code 1100801 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.55007(13) 0.39688(6) 0.32923(5) 0.0142(2) Uani 1 1 d . . . Cl1 Cl 0.8200(4) 0.33779(17) 0.23208(13) 0.0199(6) Uani 1 1 d . . . P1 P 0.4166(4) 0.24704(19) 0.34157(14) 0.0164(6) Uani 1 1 d . . . P2 P 0.3992(4) 0.49249(19) 0.22243(14) 0.0164(6) Uani 1 1 d . . . P3 P 0.0283(4) 0.2184(2) 0.64208(16) 0.0219(6) Uani 1 1 d . . . P4 P 0.1778(5) 0.1593(2) 0.05518(16) 0.0260(7) Uani 1 1 d . . . F1 F 0.2497(9) 0.1874(5) 0.5981(3) 0.0365(16) Uani 1 1 d . . . F2 F 0.0148(8) 0.3263(4) 0.5787(3) 0.0279(14) Uani 1 1 d . . . F3 F -0.1935(9) 0.2492(4) 0.6842(3) 0.0325(15) Uani 1 1 d . . . F4 F 0.0404(10) 0.1090(4) 0.7070(3) 0.0391(17) Uani 1 1 d . . . F5 F -0.0793(10) 0.1693(4) 0.5853(3) 0.0346(16) Uani 1 1 d . . . F6 F 0.1371(9) 0.2646(4) 0.6996(3) 0.0298(14) Uani 1 1 d . . . F7 F 0.4195(9) 0.1474(5) 0.0633(4) 0.0376(16) Uani 1 1 d . . . F8 F 0.2186(9) 0.2300(4) -0.0344(3) 0.0306(15) Uani 1 1 d . . . F9 F -0.0641(9) 0.1710(5) 0.0485(3) 0.0365(16) Uani 1 1 d . . . F10 F 0.1368(10) 0.0892(5) 0.1449(3) 0.0430(18) Uani 1 1 d . . . F11 F 0.2035(10) 0.0601(4) 0.0206(3) 0.0382(17) Uani 1 1 d . . . F12 F 0.1520(10) 0.2599(5) 0.0901(3) 0.0393(17) Uani 1 1 d . . . N1 N 0.4539(12) 0.0370(6) 0.4116(4) 0.0165(18) Uani 1 1 d . . . N2 N 0.1042(12) 0.1179(6) 0.3916(5) 0.021(2) Uani 1 1 d . . . N3 N 0.3478(12) 0.0866(6) 0.2761(5) 0.0184(19) Uani 1 1 d . . . H3C H 0.3565 0.0616 0.2302 0.022 Uiso 1 1 calc R . . N4 N 0.0577(12) 0.6082(6) 0.1559(4) 0.0184(19) Uani 1 1 d . . . N5 N 0.3869(11) 0.6823(6) 0.1126(4) 0.0171(18) Uani 1 1 d . . . H5C H 0.4405 0.7458 0.0946 0.020 Uiso 1 1 calc R . . N6 N 0.3214(13) 0.5367(6) 0.0638(4) 0.023(2) Uani 1 1 d . . . C1 C 0.5436(14) 0.1344(7) 0.4076(5) 0.016(2) Uani 1 1 d . . . H1A H 0.6926 0.1271 0.3876 0.019 Uiso 1 1 calc R . . H1B H 0.5304 0.1461 0.4624 0.019 Uiso 1 1 calc R . . C2 C 0.1469(14) 0.2255(7) 0.3838(6) 0.020(2) Uani 1 1 d . . . H2A H 0.1191 0.2417 0.4373 0.024 Uiso 1 1 calc R . . H2B H 0.0525 0.2728 0.3485 0.024 Uiso 1 1 calc R . . C3 C 0.4263(15) 0.1932(7) 0.2534(5) 0.019(2) Uani 1 1 d . . . H3A H 0.3409 0.2401 0.2143 0.023 Uiso 1 1 calc R . . H3B H 0.5704 0.1883 0.2271 0.023 Uiso 1 1 calc R . . C4 C 0.2351(14) 0.0438(7) 0.4455(5) 0.016(2) Uani 1 1 d . . . H4A H 0.2229 0.0643 0.4971 0.019 Uiso 1 1 calc R . . H4B H 0.1845 -0.0251 0.4567 0.019 Uiso 1 1 calc R . . C5 C 0.1252(14) 0.0917(7) 0.3149(6) 0.021(2) Uani 1 1 d . . . H5A H 0.0405 0.1438 0.2787 0.026 Uiso 1 1 calc R . . H5B H 0.0718 0.0242 0.3222 0.026 Uiso 1 1 calc R . . C6 C 0.4767(16) 0.0138(8) 0.3353(5) 0.023(2) Uani 1 1 d . . . H6A H 0.4390 -0.0569 0.3423 0.028 Uiso 1 1 calc R . . H6B H 0.6240 0.0150 0.3125 0.028 Uiso 1 1 calc R . . C7 C 0.1206(14) 0.5361(8) 0.2316(5) 0.021(2) Uani 1 1 d . . . H7A H 0.0406 0.4755 0.2448 0.025 Uiso 1 1 calc R . . H7B H 0.0865 0.5714 0.2763 0.025 Uiso 1 1 calc R . . C8 C 0.4979(14) 0.6197(7) 0.1823(5) 0.013(2) Uani 1 1 d . . . H8A H 0.4789 0.6576 0.2254 0.016 Uiso 1 1 calc R . . H8B H 0.6477 0.6104 0.1641 0.016 Uiso 1 1 calc R . . C9 C 0.4220(15) 0.4545(7) 0.1253(5) 0.019(2) Uani 1 1 d . . . H9A H 0.5698 0.4413 0.1056 0.023 Uiso 1 1 calc R . . H9B H 0.3562 0.3900 0.1335 0.023 Uiso 1 1 calc R . . C10 C 0.1555(14) 0.7009(7) 0.1386(6) 0.020(2) Uani 1 1 d . . . H10A H 0.1343 0.7293 0.1870 0.024 Uiso 1 1 calc R . . H10B H 0.0913 0.7523 0.0953 0.024 Uiso 1 1 calc R . . C11 C 0.4215(16) 0.6289(7) 0.0441(5) 0.022(2) Uani 1 1 d . . . H11A H 0.3683 0.6761 -0.0038 0.026 Uiso 1 1 calc R . . H11B H 0.5717 0.6123 0.0305 0.026 Uiso 1 1 calc R . . C12 C 0.0975(14) 0.5578(7) 0.0888(5) 0.019(2) Uani 1 1 d . . . H12A H 0.0324 0.6023 0.0425 0.022 Uiso 1 1 calc R . . H12B H 0.0330 0.4921 0.1045 0.022 Uiso 1 1 calc R . . C13 C 0.4325(16) 0.4012(8) 0.4533(6) 0.025(2) Uani 1 1 d . . . H13A H 0.3131 0.3658 0.4865 0.030 Uiso 1 1 calc R . . C14 C 0.4231(17) 0.5040(8) 0.4028(6) 0.029(3) Uani 1 1 d . . . H14A H 0.2962 0.5532 0.3951 0.035 Uiso 1 1 calc R . . C15 C 0.6284(16) 0.5271(8) 0.3755(5) 0.022(2) Uani 1 1 d . . . H15A H 0.6711 0.5945 0.3415 0.026 Uiso 1 1 calc R . . C16 C 0.7648(15) 0.4385(8) 0.4031(5) 0.023(2) Uani 1 1 d . . . H16A H 0.9191 0.4330 0.3926 0.028 Uiso 1 1 calc R . . C17 C 0.6442(16) 0.3623(8) 0.4519(6) 0.024(2) Uani 1 1 d . . . H17A H 0.6987 0.2933 0.4825 0.029 Uiso 1 1 calc R . . O2S O 0.4139(12) 0.8806(5) 0.1214(4) 0.040(2) Uani 1 1 d . . . O1S O 0.6970(12) -0.0061(6) 0.1656(4) 0.038(2) Uani 1 1 d . . . 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 Ru1 0.0219(5) 0.0106(4) 0.0097(4) -0.0006(3) -0.0029(3) -0.0022(3) Cl1 0.0242(14) 0.0168(13) 0.0175(13) -0.0019(10) -0.0027(10) -0.0009(11) P1 0.0210(15) 0.0160(13) 0.0102(12) 0.0008(10) -0.0026(11) -0.0013(11) P2 0.0224(15) 0.0136(13) 0.0115(13) 0.0006(10) -0.0025(11) -0.0021(11) P3 0.0284(17) 0.0148(14) 0.0199(14) -0.0017(11) -0.0003(12) 0.0000(12) P4 0.0344(18) 0.0237(16) 0.0186(15) -0.0018(12) -0.0056(13) -0.0019(13) F1 0.031(4) 0.039(4) 0.033(4) -0.009(3) 0.000(3) 0.016(3) F2 0.027(3) 0.018(3) 0.034(4) -0.004(3) 0.000(3) 0.006(3) F3 0.028(4) 0.037(4) 0.030(3) -0.010(3) 0.007(3) -0.003(3) F4 0.068(5) 0.023(3) 0.025(3) 0.008(3) -0.016(3) -0.012(3) F5 0.063(5) 0.023(3) 0.020(3) -0.006(3) -0.010(3) -0.007(3) F6 0.039(4) 0.025(3) 0.028(3) -0.008(3) -0.003(3) -0.010(3) F7 0.041(4) 0.035(4) 0.035(4) 0.000(3) -0.016(3) 0.000(3) F8 0.033(4) 0.034(4) 0.022(3) -0.001(3) -0.005(3) 0.000(3) F9 0.033(4) 0.044(4) 0.024(3) 0.013(3) -0.010(3) -0.010(3) F10 0.061(5) 0.048(4) 0.013(3) 0.009(3) -0.015(3) -0.003(3) F11 0.064(5) 0.022(3) 0.026(3) 0.000(3) -0.009(3) -0.002(3) F12 0.053(4) 0.039(4) 0.029(4) -0.012(3) -0.013(3) 0.004(3) N1 0.024(5) 0.010(4) 0.015(4) 0.000(3) -0.007(4) -0.001(4) N2 0.022(5) 0.018(5) 0.018(4) 0.007(4) -0.009(4) 0.005(4) N3 0.027(5) 0.015(4) 0.013(4) -0.001(3) -0.002(4) -0.004(4) N4 0.026(5) 0.014(4) 0.014(4) -0.001(3) -0.002(4) -0.002(4) N5 0.017(5) 0.019(4) 0.018(4) 0.000(3) -0.008(4) -0.010(4) N6 0.036(6) 0.022(5) 0.010(4) -0.004(4) -0.002(4) -0.001(4) C1 0.017(5) 0.015(5) 0.013(5) -0.002(4) 0.003(4) 0.000(4) C2 0.025(6) 0.004(5) 0.028(6) 0.000(4) -0.003(5) 0.002(4) C3 0.023(6) 0.014(5) 0.021(5) 0.003(4) -0.014(4) -0.005(4) C4 0.021(6) 0.011(5) 0.012(5) 0.002(4) -0.003(4) 0.005(4) C5 0.018(6) 0.011(5) 0.036(6) -0.001(4) -0.012(5) -0.003(4) C6 0.033(7) 0.025(6) 0.012(5) -0.001(4) 0.003(5) -0.015(5) C7 0.020(6) 0.028(6) 0.011(5) 0.000(4) -0.004(4) 0.004(5) C8 0.019(5) 0.014(5) 0.007(5) 0.000(4) -0.004(4) 0.000(4) C9 0.029(6) 0.007(5) 0.022(5) -0.002(4) -0.013(5) 0.005(4) C10 0.023(6) 0.022(6) 0.018(5) -0.008(4) -0.002(4) -0.003(5) C11 0.039(7) 0.012(5) 0.012(5) 0.002(4) -0.003(5) 0.001(5) C12 0.019(6) 0.024(6) 0.016(5) -0.009(4) -0.005(4) -0.001(4) C13 0.023(6) 0.027(6) 0.026(6) -0.006(5) -0.004(5) -0.005(5) C14 0.031(7) 0.036(7) 0.024(6) -0.014(5) -0.008(5) 0.001(5) C15 0.036(7) 0.025(6) 0.008(5) 0.000(4) -0.007(4) -0.020(5) C16 0.018(6) 0.036(6) 0.015(5) -0.008(5) -0.007(4) 0.008(5) C17 0.037(7) 0.024(6) 0.016(5) -0.007(4) -0.009(5) -0.010(5) O2S 0.059(6) 0.016(4) 0.039(5) -0.005(3) 0.010(4) -0.002(4) O1S 0.045(5) 0.039(5) 0.030(4) -0.009(4) -0.001(4) -0.005(4) 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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'