data_5000339 'minor manual editing of SDT2CIF v. 1.2 BETA output' _chemical_formula_sum 'C40 H80 O4 P4 Ru2' _chemical_formula_moiety ? _chemical_formula_weight 951.108 _cell_length_a 11.353(3) _cell_length_b 18.453(4) _cell_length_c 11.830(3) _cell_angle_alpha 90 _cell_angle_beta 112.917(10) _cell_angle_gamma 90 _cell_volume 2282.8(10) _cell_formula_units_Z 2 _cell_measurement_reflns_used 38 _cell_measurement_theta_min 8.7 _cell_measurement_theta_max 9.46 _cell_measurement_temperature 105. _exptl_crystal_colour green _exptl_crystal_description 'rectangular plate' _exptl_crystal_size_max .35 _exptl_crystal_size_mid .15 _exptl_crystal_size_min .06 _exptl_crystal_density_diffrn 1.384 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1000 _exptl_absorpt_coefficient_mu 0.838 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details Tompa _exptl_absorpt_correction_T_min 0.877 _exptl_absorpt_correction_T_max 0.953 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z x,1/2-y,1/2+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 4730 _diffrn_reflns_av_R_equivalents 0.09 _diffrn_reflns_theta_min 3.054 _diffrn_reflns_theta_max 24.9981 _diffrn_reflns_theta_full 0 _diffrn_measured_fraction_theta_max 1 _diffrn_measured_fraction_theta_full 0 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_standards_number 4 _diffrn_standards_decay_% 2.1 _diffrn_standards_interval_count 236 _reflns_number_total 4010 _reflns_number_gt 2417 _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 RU Ru -1.42 0.836 'International Tables Vol. IV (1974) Table 2.2B' P P 0.09 0.095 'International Tables Vol. IV (1974) Table 2.2B' O O 0.008 0.006 '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 2980 _refine_ls_number_parameters 347 _refine_ls_hydrogen_treatment ? _refine_ls_extinction_coef -0.00000025(7) _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 0.0669 _refine_ls_wR_factor_ref 0.0376 _refine_ls_goodness_of_fit_ref 1.1184 _refine_ls_shift/su_max 0.023 _refine_diff_density_max 0.55 _refine_diff_density_min -0.49 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 RU1 RU -0.00886(5) -0.06297(3) 0.05445(5) 0.01041(19) Uani 1 0 . P2 P 0.15564(17) -0.12659(9) 0.22649(16) 0.0128(7) Uani 1 0 . C3 C 0.0774(7) -0.1554(4) 0.3306(6) 0.014(3) Uani 1 0 . C4 C -0.0624(7) -0.1742(4) 0.2623(7) 0.017(3) Uani 1 0 . P5 P -0.15390(17) -0.10566(10) 0.15006(16) 0.0125(7) Uani 1 0 . C6 C 0.2161(7) -0.2149(4) 0.1876(6) 0.015(3) Uani 1 0 . C7 C 0.2663(8) -0.2003(4) 0.0865(7) 0.019(3) Uani 1 0 . C8 C 0.3210(8) -0.2529(5) 0.2955(8) 0.025(3) Uani 1 0 . C9 C 0.1042(8) -0.2683(4) 0.1384(8) 0.018(3) Uani 1 0 . C10 C 0.3007(6) -0.0736(4) 0.3392(6) 0.017(3) Uani 1 0 . C11 C 0.4153(7) -0.0730(5) 0.3007(7) 0.020(3) Uani 1 0 . C12 C 0.3481(8) -0.1029(5) 0.4715(7) 0.025(3) Uani 1 0 . C13 C 0.2547(8) 0.0043(4) 0.3390(7) 0.022(3) Uani 1 0 . C14 C -0.3003(7) -0.1599(4) 0.0527(7) 0.020(3) Uani 1 0 . C15 C -0.2586(8) -0.2291(5) 0.0028(8) 0.026(3) Uani 1 0 . C16 C -0.3808(8) -0.1151(5) -0.0590(8) 0.026(3) Uani 1 0 . C17 C -0.3809(9) -0.1864(5) 0.1212(9) 0.032(4) Uani 1 0 . C18 C -0.2033(7) -0.0389(4) 0.2483(6) 0.019(3) Uani 1 0 . C19 C -0.0985(9) 0.0198(5) 0.2924(8) 0.031(4) Uani 1 0 . C20 C -0.2092(9) -0.0743(5) 0.3633(8) 0.031(4) Uani 1 0 . C21 C -0.3313(8) -0.0007(4) 0.1797(8) 0.025(3) Uani 1 0 . C22 C 0.1377(6) -0.0187(4) 0.0227(6) 0.012(2) Uani 1 0 . O23 O 0.2443(4) -0.0331(2) 0.0331(4) 0.0192(19) Uani 1 0 . C24 C -0.0504(7) -0.1296(4) -0.0704(7) 0.021(3) Uani 1 0 . O25 O -0.0720(5) -0.1637(3) -0.1591(5) 0.028(2) Uani 1 0 . H1 H 0.121(6) -0.197(4) 0.386(6) 0.0265 Uiso 1 0 . H2 H 0.074(6) -0.114(4) 0.383(6) 0.0265 Uiso 1 0 . H3 H -0.069(7) -0.218(4) 0.211(7) 0.0295 Uiso 1 0 . H4 H -0.098(7) -0.181(4) 0.315(7) 0.0295 Uiso 1 0 . H5 H 0.299(7) -0.240(4) 0.068(7) 0.0309 Uiso 1 0 . H6 H 0.201(7) -0.180(4) 0.016(7) 0.0309 Uiso 1 0 . H7 H 0.334(7) -0.167(4) 0.112(7) 0.0309 Uiso 1 0 . H8 H 0.300(8) -0.268(4) 0.352(7) 0.0373 Uiso 1 0 . H9 H 0.335(7) -0.301(4) 0.264(7) 0.0373 Uiso 1 0 . H10 H 0.389(8) -0.226(4) 0.321(7) 0.0373 Uiso 1 0 . H11 H 0.046(7) -0.246(4) 0.079(7) 0.0301 Uiso 1 0 . H12 H 0.149(7) -0.305(4) 0.114(6) 0.0301 Uiso 1 0 . H13 H 0.082(7) -0.290(4) 0.202(7) 0.0301 Uiso 1 0 . H14 H 0.457(7) -0.115(4) 0.299(7) 0.0328 Uiso 1 0 . H15 H 0.387(7) -0.048(4) 0.219(7) 0.0328 Uiso 1 0 . H16 H 0.465(7) -0.048(4) 0.347(7) 0.0328 Uiso 1 0 . H17 H 0.281(7) -0.103(4) 0.507(6) 0.0369 Uiso 1 0 . H18 H 0.385(8) -0.142(4) 0.473(7) 0.0369 Uiso 1 0 . H19 H 0.413(7) -0.072(4) 0.531(7) 0.0369 Uiso 1 0 . H20 H 0.314(8) 0.026(4) 0.379(7) 0.0345 Uiso 1 0 . H21 H 0.239(7) 0.036(4) 0.260(7) 0.0345 Uiso 1 0 . H22 H 0.184(7) 0.009(4) 0.365(6) 0.0345 Uiso 1 0 . H23 H -0.330(8) -0.245(4) -0.046(7) 0.038 Uiso 1 0 . H24 H -0.195(8) -0.221(4) -0.028(7) 0.038 Uiso 1 0 . H25 H -0.236(8) -0.264(4) 0.065(7) 0.038 Uiso 1 0 . H26 H -0.417(7) -0.080(4) -0.031(7) 0.0391 Uiso 1 0 . H27 H -0.333(8) -0.110(4) -0.106(7) 0.0391 Uiso 1 0 . H28 H -0.450(8) -0.143(4) -0.113(7) 0.0391 Uiso 1 0 . H29 H -0.427(8) -0.158(5) 0.138(8) 0.0443 Uiso 1 0 . H30 H -0.453(8) -0.210(4) 0.080(7) 0.0443 Uiso 1 0 . H31 H -0.335(8) -0.220(4) 0.190(8) 0.0443 Uiso 1 0 . H32 H -0.014(8) 0.004(4) 0.343(7) 0.0436 Uiso 1 0 . H33 H -0.100(8) 0.045(4) 0.228(7) 0.0436 Uiso 1 0 . H34 H -0.119(8) 0.045(4) 0.345(7) 0.0436 Uiso 1 0 . H35 H -0.235(8) -0.041(4) 0.407(7) 0.0421 Uiso 1 0 . H36 H -0.274(8) -0.102(4) 0.351(7) 0.0421 Uiso 1 0 . H37 H -0.125(8) -0.089(4) 0.419(7) 0.0421 Uiso 1 0 . H38 H -0.334(7) 0.036(4) 0.226(7) 0.0368 Uiso 1 0 . H39 H -0.317(7) 0.033(4) 0.116(7) 0.0368 Uiso 1 0 . H40 H -0.408(7) -0.036(4) 0.153(7) 0.0368 Uiso 1 0 .