data_2003168 _journal_name_full 'Acta Crystallographica' _journal_volume C51 _journal_year 1995 _journal_page_first 20 _journal_page_last 23 loop_ _publ_author_name 'Gabino A. Carriedo' 'Lucia Fernández' 'Paloma Gómez' 'Santiago Garcia-Granda' 'Amador Menéndez Velázquez' _publ_section_title ; cis-trans-[{N~3~P~3~Cl~4~(C~6~H~5~)(PPh~2~)}Mn(CO)~2~(bipy) {P(OPh)~3~}]PF~6~. A Cationic Manganese--Carbonyl Complex with a Phosphazenylphosphine Ligand ; _chemical_formula_moiety ? _chemical_formula_sum 'C48 H38 Cl4 F6 Mn N5 O5 P6' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_weight 1261.39 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.563(2) _cell_length_b 10.603(3) _cell_length_c 12.250(3) _cell_angle_alpha 97.68(4) _cell_angle_beta 99.34(3) _cell_angle_gamma 93.11(2) _cell_volume 1337.6(5) _cell_formula_units_Z 1 _exptl_crystal_density_diffrn 1.566 _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 15 _cell_measurement_theta_max 20 _exptl_absorpt_coefficient_mu 0.698 _cell_measurement_temperature 293 _exptl_crystal_description 'prismatic plate' _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.07 _exptl_crystal_colour yellow _exptl_absorpt_correction_T_min 0.28 _exptl_absorpt_correction_T_max 0.31 _diffrn_reflns_number 10470 _reflns_number_total 7302 _reflns_number_observed 5057 _reflns_observed_criterion I>2\s(I) _diffrn_reflns_av_R_equivalents 0.050 _diffrn_reflns_theta_max 24.97 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_standards_number 3 _diffrn_standards_interval_count 200 _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 12.00 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0442 _refine_ls_wR_factor_obs 0.1082 _refine_ls_wR_factor_all 0.1144 _refine_ls_goodness_of_fit_obs 1.112 _refine_ls_goodness_of_fit_all 0.957 _refine_ls_number_reflns 7302 _refine_ls_number_parameters 682 _refine_ls_hydrogen_treatment ; H atoms refined as riding with common isotropic U ; _refine_ls_weighting_scheme ; calc w = 1/[\s^2^(F~o~^2^) + (0.0665P)^2^] where P = (F~o~^2^ + 2F~c~^2^)/3 ; _refine_ls_shift/esd_max 0.055 _refine_diff_density_max 0.68 _refine_diff_density_min -0.30 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag 'C' 'C' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0033 0.001 'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000 'Cl' 'Cl' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.1484 0.1 'F' 'F' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0171 0.010 'Mn' 'Mn' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.3368 0.7 'N' 'N' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0061 0.003 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0106 0.006 'P' 'P' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.1023 0.094 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881 _refine_ls_abs_structure_Flack -0.03(3) loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Mn1 1 0.0000 0.0000 0.0000 0.0295(2) Cl1 1 -0.4009(2) -0.4136(2) -0.2245(2) 0.0591(5) Cl2 1 -0.2239(2) -0.5486(2) -0.3713(2) 0.0771(7) Cl3 1 -0.3004(3) -0.2937(2) -0.6486(2) 0.0756(7) Cl4 1 -0.4416(2) -0.0979(2) -0.5158(2) 0.0705(6) P1 1 0.0908(2) 0.0135(2) 0.1773(2) 0.0373(4) P2 1 -0.0858(2) 0.0050(2) -0.1897(2) 0.0290(4) P3 1 -0.1010(2) -0.1726(2) -0.3148(2) 0.0299(4) P4 1 -0.2821(2) -0.3748(2) -0.3271(2) 0.0393(4) P5 1 -0.3084(2) -0.2227(2) -0.4901(2) 0.0398(4) P6 1 -0.5638(2) -0.5400(2) -0.9677(2) 0.0669(6) F1 1 -0.4183(7) -0.5677(8) -0.9821(8) 0.155(3) F2 1 -0.6994(6) -0.5224(8) -0.946(2) 0.203(5) F3 1 -0.5973(8) -0.6842(7) -0.989(1) 0.169(4) F4 1 -0.5930(9) -0.552(2) -1.0960(8) 0.190(4) F5 1 -0.521(1) -0.4030(8) -0.9504(13) 0.235(6) F6 1 -0.520(1) -0.542(2) -0.8444(8) 0.233(6) O1 1 0.2605(5) -0.0284(5) -0.0491(5) 0.069(2) O2 1 0.0296(5) 0.2814(5) 0.0241(5) 0.060(2) O3 1 0.2038(5) 0.1263(5) 0.2105(4) 0.052(2) O4 1 0.0095(5) 0.0287(4) 0.2772(4) 0.046(2) O5 1 0.1699(5) -0.1026(5) 0.2091(4) 0.056(2) N1 1 -0.1835(5) -0.0043(5) 0.0354(4) 0.029(2) N2 1 -0.0391(5) -0.1909(4) 0.0028(4) 0.035(2) N3 1 -0.1656(5) -0.2856(5) -0.2601(5) 0.036(2) N4 1 -0.3641(6) -0.3313(6) -0.4320(5) 0.050(2) N5 1 -0.1757(5) -0.1483(5) -0.4326(5) 0.040(2) C1 1 0.1590(7) -0.0146(6) -0.0316(6) 0.037(2) C2 1 0.0189(6) 0.1727(7) 0.0131(5) 0.035(2) C12 1 -0.2360(6) -0.1209(7) 0.0464(6) 0.044(2) C13 1 -0.3598(7) -0.1367(8) 0.0713(7) 0.054(2) H13 1 -0.387(8) -0.241(9) 0.093(7) 0.09(3) C14 1 -0.4305(7) -0.0337(9) 0.0807(7) 0.061(2) H14 1 -0.5144(7) -0.0440(9) 0.0939(7) 0.065(4) C15 1 -0.3798(7) 0.0855(8) 0.0708(6) 0.049(2) H15 1 -0.4272(7) 0.1566(8) 0.0784(6) 0.065(4) C16 1 -0.2548(6) 0.0955(7) 0.0490(5) 0.039(2) H16 1 -0.2187(6) 0.1759(7) 0.0436(5) 0.065(4) C22 1 -0.1533(7) -0.2281(6) 0.0289(6) 0.042(2) C23 1 -0.1885(8) -0.3503(7) 0.0377(8) 0.059(2) H23 1 -0.260(8) -0.379(7) 0.064(6) 0.05(2) C24 1 -0.1024(9) -0.4425(8) 0.0228(8) 0.070(2) H24 1 -0.1241(9) -0.5267(8) 0.0305(8) 0.065(4) C25 1 0.0136(9) -0.4092(7) -0.0029(7) 0.061(2) H25 1 0.0717(9) -0.4704(7) -0.0148(7) 0.065(4) C26 1 0.0442(7) -0.2827(7) -0.0111(6) 0.049(2) H26 1 0.1248(7) -0.2596(7) -0.0268(6) 0.065(4) C31 1 0.2781(6) 0.1700(7) 0.3148(6) 0.047(2) C32 1 0.3497(7) 0.2833(7) 0.3180(7) 0.053(2) H32 1 0.3463(7) 0.3236(7) 0.2547(7) 0.065(4) C33 1 0.4257(8) 0.3347(8) 0.4163(8) 0.068(2) H33 1 0.4727(8) 0.4123(8) 0.4198(8) 0.065(4) C34 1 0.4355(8) 0.2757(9) 0.5110(8) 0.067(2) H34 1 0.4891(8) 0.3108(9) 0.5772(8) 0.065(4) C35 1 0.3622(9) 0.1629(9) 0.5024(7) 0.066(2) H35 1 0.3665(9) 0.1209(9) 0.5647(7) 0.065(4) C36 1 0.2841(8) 0.1107(8) 0.4073(6) 0.063(2) H36 1 0.2348(8) 0.0346(8) 0.4047(6) 0.065(4) C41 1 -0.0797(7) 0.1206(7) 0.2916(6) 0.046(2) C42 1 -0.0562(7) 0.2442(7) 0.2725(6) 0.049(2) H42 1 0.0197(7) 0.2707(7) 0.2501(6) 0.065(4) C43 1 -0.1499(9) 0.3265(7) 0.2878(6) 0.056(2) H43 1 -0.1367(9) 0.4100(7) 0.2742(6) 0.065(4) C44 1 -0.261(1) 0.2914(9) 0.3220(7) 0.069(2) H44 1 -0.323(1) 0.3496(9) 0.3307(7) 0.065(4) C45 1 -0.2809(8) 0.1674(9) 0.3437(7) 0.064(2) H45 1 -0.3558(8) 0.1429(9) 0.3687(7) 0.065(4) C46 1 -0.1910(7) 0.0804(7) 0.3287(6) 0.051(2) H46 1 -0.2042(7) -0.0029(7) 0.3429(6) 0.065(4) C51 1 0.1579(7) -0.2105(6) 0.2613(5) 0.043(2) C52 1 0.2609(9) -0.2807(8) 0.2678(8) 0.075(3) H52 1 0.3324(9) -0.2562(8) 0.2380(8) 0.065(4) C53 1 0.260(2) -0.388(1) 0.319(2) 0.103(4) H53 1 0.331(2) -0.437(1) 0.325(2) 0.065(4) C54 1 0.151(2) -0.4236(9) 0.3609(9) 0.093(3) H54 1 0.148(2) -0.4980(9) 0.3933(9) 0.065(4) C55 1 0.0486(9) -0.3518(8) 0.3561(8) 0.073(3) H55 1 -0.0225(9) -0.3747(8) 0.3871(8) 0.065(4) C56 1 0.0511(8) -0.2443(7) 0.3044(8) 0.064(2) H56 1 -0.0191(8) -0.1949(7) 0.2988(8) 0.065(4) C61 1 -0.2531(6) 0.0461(6) -0.2080(5) 0.032(2) C62 1 -0.3509(6) -0.0415(7) -0.2045(5) 0.040(2) H62 1 -0.3334(6) -0.1263(7) -0.2031(5) 0.065(4) C63 1 -0.4779(7) -0.0079(9) -0.2029(6) 0.057(2) H63 1 -0.5445(7) -0.0687(9) -0.2023(6) 0.065(4) C64 1 -0.4983(8) 0.118(2) -0.2022(7) 0.069(3) H64 1 -0.5807(8) 0.143(2) -0.1991(7) 0.065(4) C65 1 -0.4033(9) 0.2075(9) -0.2059(7) 0.066(2) H65 1 -0.4214(9) 0.2923(9) -0.2062(7) 0.065(4) C66 1 -0.2812(7) 0.1734(7) -0.2091(6) 0.045(2) H66 1 -0.2163(7) 0.2351(7) -0.2120(6) 0.065(4) C71 1 -0.0081(6) 0.1185(6) -0.2636(5) 0.031(2) C72 1 -0.0666(7) 0.1461(6) -0.3651(6) 0.042(2) H72 1 -0.1463(7) 0.1047(6) -0.3975(6) 0.065(4) C73 1 -0.0110(8) 0.2333(7) -0.4209(6) 0.049(2) H73 1 -0.0526(8) 0.2502(7) -0.4897(6) 0.065(4) C74 1 0.1086(8) 0.2957(7) -0.3725(7) 0.056(2) H74 1 0.1467(8) 0.3551(7) -0.4090(7) 0.065(4) C75 1 0.1695(7) 0.2703(7) -0.2728(7) 0.056(2) H75 1 0.2498(7) 0.3115(7) -0.2418(7) 0.065(4) C76 1 0.1127(7) 0.1825(7) -0.2157(6) 0.045(2) H76 1 0.1545(7) 0.1664(7) -0.1466(6) 0.065(4) C81 1 0.0608(6) -0.2053(6) -0.3295(6) 0.033(2) C82 1 0.1279(7) -0.1356(7) -0.3911(6) 0.045(2) H82 1 0.0918(7) -0.0684(7) -0.4233(6) 0.065(4) C83 1 0.2509(7) -0.1675(8) -0.4045(7) 0.059(2) H83 1 0.2983(7) -0.1193(8) -0.4442(7) 0.065(4) C84 1 0.3022(7) -0.2665(8) -0.3614(7) 0.060(2) H84 1 0.3831(7) -0.2880(8) -0.3747(7) 0.065(4) C85 1 0.2386(7) -0.3369(7) -0.2979(7) 0.055(2) H85 1 0.2767(7) -0.4032(7) -0.2657(7) 0.065(4) C86 1 0.1148(7) -0.3060(7) -0.2831(7) 0.053(2) H86 1 0.0687(7) -0.3534(7) -0.2419(7) 0.065(4) loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Mn1 0.0264(5) 0.0025(4) 0.0048(4) 0.0267(5) 0.0051(4) 0.0354(5) Cl1 0.043(2) -0.0095(9) 0.019(1) 0.065(2) 0.018(1) 0.074(2) Cl2 0.076(2) 0.004(1) 0.025(2) 0.034(1) -0.013(2) 0.117(2) Cl3 0.086(2) -0.019(2) 0.011(1) 0.091(2) -0.013(2) 0.042(2) Cl4 0.041(2) 0.020(2) 0.012(2) 0.092(2) 0.039(2) 0.088(2) P1 0.036(1) 0.0003(8) 0.0022(8) 0.041(1) 0.0125(8) 0.036(1) P2 0.0264(9) 0.0004(7) 0.0042(7) 0.0290(8) 0.0025(7) 0.0308(9) P3 0.0236(9) 0.0019(7) 0.0071(7) 0.0296(9) 0.0013(7) 0.0361(9) P4 0.034(1) -0.0030(8) 0.0113(9) 0.0316(9) 0.0022(8) 0.051(2) P5 0.031(1) -0.0037(8) 0.0050(8) 0.048(2) 0.0021(8) 0.039(1) P6 0.065(2) -0.017(2) 0.024(2) 0.069(2) 0.002(2) 0.066(2) F1 0.086(5) -0.013(5) 0.057(5) 0.181(8) -0.007(6) 0.196(9) F2 0.060(4) 0.012(4) 0.080(7) 0.145(7) -0.055(8) 0.39(2) F3 0.153(7) -0.010(5) 0.091(7) 0.089(5) 0.012(6) 0.28(2) F4 0.175(9) -0.029(8) -0.015(6) 0.24(2) 0.035(7) 0.137(7) F5 0.175(9) -0.051(6) 0.06(1) 0.090(6) 0.023(8) 0.43(2) F6 0.179(9) -0.06(1) 0.006(6) 0.40(2) 0.061(9) 0.109(7) O1 0.034(3) 0.014(3) 0.023(3) 0.076(4) 0.033(4) 0.107(5) O2 0.084(4) -0.004(3) 0.026(3) 0.025(3) 0.006(2) 0.074(4) O3 0.049(3) -0.016(2) -0.006(2) 0.058(3) 0.015(2) 0.045(3) O4 0.049(3) 0.004(2) 0.011(2) 0.048(3) 0.012(2) 0.044(3) O5 0.045(3) 0.021(3) 0.010(3) 0.070(3) 0.031(3) 0.060(3) N1 0.027(3) 0.000(2) 0.010(2) 0.029(3) 0.001(2) 0.033(3) N2 0.036(3) 0.001(3) 0.002(3) 0.024(3) 0.012(2) 0.046(3) N3 0.032(3) 0.000(2) 0.012(3) 0.032(3) 0.008(2) 0.045(3) N4 0.044(4) -0.015(3) 0.007(3) 0.049(4) 0.003(3) 0.054(4) N5 0.035(3) -0.004(2) 0.014(3) 0.035(3) 0.001(3) 0.049(3) C1 0.036(4) 0.007(3) 0.017(3) 0.037(4) 0.013(3) 0.045(4) C2 0.032(4) 0.005(3) 0.004(3) 0.040(4) 0.009(3) 0.034(4) C12 0.030(4) -0.001(4) 0.004(3) 0.063(5) 0.015(4) 0.041(4) C13 0.032(4) -0.006(4) 0.008(4) 0.059(5) 0.022(4) 0.072(5) C14 0.030(4) 0.006(4) 0.019(4) 0.090(7) 0.009(5) 0.066(5) C15 0.037(4) 0.018(4) 0.008(3) 0.073(5) 0.006(4) 0.040(4) C16 0.035(4) 0.008(3) 0.007(3) 0.052(4) 0.003(3) 0.032(4) C22 0.044(4) 0.000(3) 0.003(3) 0.040(4) 0.021(3) 0.044(4) C23 0.048(5) -0.011(4) 0.010(5) 0.035(4) 0.020(4) 0.094(7) C24 0.077(6) -0.005(5) 0.007(5) 0.040(5) 0.029(4) 0.094(7) C25 0.067(6) 0.011(4) 0.010(5) 0.035(4) 0.022(4) 0.084(6) C26 0.044(4) 0.010(4) -0.005(4) 0.043(4) 0.012(4) 0.059(5) C31 0.027(4) 0.001(3) -0.003(3) 0.051(4) 0.001(4) 0.056(5) C32 0.037(4) -0.003(4) -0.003(4) 0.057(5) 0.008(4) 0.059(5) C33 0.056(6) 0.001(4) -0.003(5) 0.052(5) 0.002(5) 0.088(7) C34 0.057(5) 0.008(5) -0.016(4) 0.072(6) -0.003(5) 0.061(6) C35 0.082(6) 0.012(5) -0.010(4) 0.072(6) 0.014(4) 0.042(5) C36 0.078(6) -0.018(4) -0.014(4) 0.060(5) 0.022(4) 0.042(5) C41 0.061(5) 0.000(4) 0.008(4) 0.042(4) 0.000(3) 0.034(4) C42 0.057(5) -0.006(4) 0.012(4) 0.051(5) -0.001(3) 0.038(4) C43 0.083(7) 0.016(5) 0.016(4) 0.043(4) 0.001(4) 0.045(4) C44 0.073(6) 0.025(5) 0.022(5) 0.075(7) 0.002(5) 0.063(6) C45 0.050(5) -0.005(5) 0.019(4) 0.076(6) -0.002(5) 0.066(5) C46 0.057(5) -0.007(4) 0.014(4) 0.044(4) 0.008(4) 0.051(5) C51 0.054(5) 0.002(4) 0.002(3) 0.035(4) 0.010(3) 0.040(4) C52 0.083(6) 0.033(5) 0.032(5) 0.065(6) 0.037(5) 0.092(7) C53 0.098(9) 0.036(6) 0.018(8) 0.072(7) 0.047(7) 0.15(2) C54 0.13(1) 0.012(6) 0.032(7) 0.051(6) 0.039(5) 0.110(8) C55 0.083(7) 0.009(5) 0.032(6) 0.052(5) 0.031(5) 0.096(7) C56 0.067(6) 0.008(4) 0.013(5) 0.038(4) 0.015(4) 0.088(6) C61 0.022(3) 0.012(3) 0.003(3) 0.044(4) -0.004(3) 0.029(4) C62 0.031(4) 0.013(3) 0.005(3) 0.047(4) -0.009(3) 0.040(4) C63 0.037(5) -0.005(4) 0.004(3) 0.087(7) -0.008(4) 0.042(4) C64 0.040(5) 0.027(5) 0.013(4) 0.117(8) 0.017(5) 0.055(5) C65 0.083(7) 0.044(5) 0.034(5) 0.068(6) 0.034(5) 0.065(5) C66 0.047(4) 0.027(4) 0.018(3) 0.047(4) 0.024(3) 0.052(4) C71 0.027(3) -0.002(3) 0.008(3) 0.029(3) 0.004(3) 0.038(4) C72 0.054(5) 0.004(3) 0.014(3) 0.036(4) 0.001(3) 0.037(4) C73 0.063(5) 0.007(4) 0.011(4) 0.044(4) 0.011(3) 0.041(4) C74 0.060(5) -0.002(4) 0.029(4) 0.054(5) 0.016(4) 0.060(5) C75 0.042(4) -0.015(4) 0.011(4) 0.059(5) 0.025(4) 0.071(6) C76 0.040(4) 0.004(3) 0.002(4) 0.046(4) 0.014(4) 0.051(4) C81 0.021(3) 0.003(3) 0.015(3) 0.036(4) -0.003(3) 0.044(4) C82 0.039(4) 0.013(3) 0.017(3) 0.049(4) 0.012(4) 0.052(4) C83 0.035(4) -0.004(4) 0.031(4) 0.062(5) 0.002(5) 0.085(6) C84 0.026(4) 0.005(4) 0.021(4) 0.064(5) 0.002(5) 0.093(7) C85 0.030(4) 0.027(4) 0.016(4) 0.061(5) 0.022(4) 0.082(6) C86 0.034(4) 0.005(4) 0.018(4) 0.052(5) 0.014(4) 0.077(6)