data_5000352 'minor manual editing of SDT2CIF v. 1.2 BETA output' _chemical_formula_sum 'C19 H45 N1 O1 P2 Ru1' _chemical_formula_moiety 'C19 H45 N1 O1 P2 Ru1' _chemical_formula_weight 466.59 _cell_length_a 7.9935(12) _cell_length_b 8.9459(13) _cell_length_c 16.605(2) _cell_angle_alpha 90 _cell_angle_beta 92.918(8) _cell_angle_gamma 90 _cell_volume 1185.9(5) _cell_formula_units_Z 2 _cell_measurement_reflns_used 152 _cell_measurement_theta_min 11.49 _cell_measurement_theta_max 16.51 _cell_measurement_temperature 113 _exptl_crystal_colour black _exptl_crystal_description 'thin plate' _exptl_crystal_size_max .5 _exptl_crystal_size_mid .25 _exptl_crystal_size_min .10 _exptl_crystal_density_diffrn 1.307 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 496 _exptl_absorpt_coefficient_mu 0.803 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details Tompa _exptl_absorpt_correction_T_min 0.825 _exptl_absorpt_correction_T_max 0.924 _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 113 _diffrn_measurement_device_type 'refurbished Picker diffractometer' _diffrn_measurement_method '\q/2\q scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 5481 _diffrn_reflns_av_R_equivalents 0.027 _diffrn_reflns_theta_min 3.34986 _diffrn_reflns_theta_max 27.5383 _diffrn_reflns_theta_full 0 _diffrn_measured_fraction_theta_max 1 _diffrn_measured_fraction_theta_full 0 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_standards_number 4 _diffrn_standards_decay_% 0.2 _diffrn_standards_interval_count 300 _reflns_number_total 2743 _reflns_number_gt 2165 _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 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' 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 2165 _refine_ls_number_parameters 125 _refine_ls_hydrogen_treatment noref _refine_ls_extinction_coef -0.00000092(16) _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 0.0283 _refine_ls_wR_factor_ref 0.0319 _refine_ls_goodness_of_fit_ref 0.7989 _refine_ls_shift/su_max 0.0352 _refine_diff_density_max 0.89 _refine_diff_density_min -0.04 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 0 0 0.01698(10) Uani 1 0 . P2 P 0.12948(9) 0.16664(9) 0.09620(4) 0.01587(19) Uani 1 0 . C3 C 0.2829(4) 0.0761(4) 0.16843(18) 0.0251(9) Uani 1 0 . C4 C 0.4334(5) 0.0142(5) 0.1250(2) 0.0508(14) Uani 1 0 . C5 C 0.3420(4) 0.1630(4) 0.2435(2) 0.0379(11) Uani 1 0 . C6 C 0.2291(3) 0.3302(3) 0.04963(17) 0.0211(8) Uani 1 0 . C7 C 0.3466(4) 0.2869(4) -0.0164(2) 0.0324(10) Uani 1 0 . C8 C 0.3115(5) 0.4449(4) 0.1063(2) 0.0355(11) Uani 1 0 . C9 C -0.0224(3) 0.2523(3) 0.16323(16) 0.0193(8) Uani 1 0 . C10 C -0.1496(4) 0.3497(4) 0.11655(19) 0.0305(10) Uani 1 0 . C11 C -0.1133(4) 0.1305(4) 0.20847(18) 0.0280(9) Uani 1 0 . C12 C 0.077(2) -0.1986(17) 0.0810(10) 0.040(6) Uani 0.5 0 . N13 N 0.0287(13) -0.1544(12) 0.0710(8) 0.026(3) Uani 0.5 0 . O14 O 0.0393(12) -0.2455(8) 0.1118(4) 0.054(3) Uani 0.5 0 . H1 H 0.2268 -0.0102 0.1878 0.0385 Uiso 1 0 . H2 H 0.5112 -0.0285 0.1639 0.0588 Uiso 1 0 . H3 H 0.3967 -0.0597 0.0875 0.0588 Uiso 1 0 . H4 H 0.4857 0.0936 0.0981 0.0588 Uiso 1 0 . H5 H 0.4206 0.1036 0.275 0.0492 Uiso 1 0 . H6 H 0.3955 0.2524 0.228 0.0492 Uiso 1 0 . H7 H 0.2497 0.1859 0.2747 0.0492 Uiso 1 0 . H8 H 0.1392 0.3822 0.0224 0.0337 Uiso 1 0 . H9 H 0.2996 0.2048 -0.0465 0.0445 Uiso 1 0 . H10 H 0.3595 0.3693 -0.0515 0.0445 Uiso 1 0 . H11 H 0.4521 0.2588 0.0073 0.0445 Uiso 1 0 . H12 H 0.4216 0.4117 0.1226 0.0481 Uiso 1 0 . H13 H 0.3191 0.538 0.0792 0.0481 Uiso 1 0 . H14 H 0.2477 0.4564 0.1524 0.0481 Uiso 1 0 . H15 H 0.038 0.3135 0.2015 0.0322 Uiso 1 0 . H16 H -0.0943 0.4338 0.0948 0.0431 Uiso 1 0 . H17 H -0.2017 0.2933 0.0736 0.0431 Uiso 1 0 . H18 H -0.232 0.3832 0.1515 0.0431 Uiso 1 0 . H19 H -0.1997 0.1748 0.2379 0.0408 Uiso 1 0 . H20 H -0.1615 0.0607 0.171 0.0408 Uiso 1 0 . H21 H -0.0364 0.081 0.2447 0.0408 Uiso 1 0 .