#------------------------------------------------------------------------------ #$Date: 2012-03-01 14:10:52 +0200 (Thu, 01 Mar 2012) $ #$Revision: 36665 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/50/27/1502714.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_1502714 loop_ _publ_author_name 'Gervasio, Giuliana' 'Marabello, Domenica' 'Bianchi, Riccardo' 'Forni, Alessandra' _publ_section_title ; Detection of weak intramolecular interactions in Ru(3)(CO)(12) by topological analysis of charge density distributions. ; _journal_issue 34 _journal_name_full 'The journal of physical chemistry. A' _journal_page_first 9368 _journal_page_last 9373 _journal_volume 114 _journal_year 2010 _chemical_formula_moiety 'C12 O12 Ru3' _chemical_formula_sum 'C12 O12 Ru3' _chemical_formula_weight 639.33 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90 _cell_angle_beta 100.578(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.9959(2) _cell_length_b 14.6373(8) _cell_length_c 14.3746(8) _cell_measurement_reflns_used 149997 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 50.44 _cell_measurement_theta_min 2.94 _cell_volume 1653.79(15) _computing_cell_refinement 'Oxford CrysAlisPro' _computing_data_collection 'Oxford CrysAlisPro' _computing_data_reduction 'Oxford CrysAlisPro' _computing_structure_refinement 'VALTOPO (Bianchi, Forni 2005)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.900 _diffrn_measurement_device 'Oxford Gemini Ultra' _diffrn_measurement_method phiscan _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 0.0290 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 149997 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 50.44 _diffrn_reflns_theta_min 2.94 _diffrn_standards_decay_% 0.00 _exptl_absorpt_coefficient_mu 2.75 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.85 _exptl_absorpt_correction_type numerical _exptl_crystal_colour orange _exptl_crystal_density_diffrn 2.552 _exptl_crystal_description prism _exptl_crystal_F_000 1200 _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.08 _refine_diff_density_max 0.49 _refine_diff_density_min -0.50 _refine_diff_density_rms 0.20 _refine_ls_goodness_of_fit_all 1.0206 _refine_ls_matrix_type full _refine_ls_number_parameters 784 _refine_ls_number_reflns 12159 _refine_ls_R_factor_all 0.0208 _refine_ls_shift/su_max 0.003 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details w=1/\s2 _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_all 0.0199 _reflns_number_gt 12160 _reflns_number_total 17574 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file jp105130z_si_002.cif _[local]_cod_data_source_block Ru3(CO)12_set1A _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 1653.79(14) _cod_database_code 1502714 _atom_site_anharm_details ; The atomic anharmonic pdf is approximated by a Gram-Charlier expansion about the harmonic pdf, according to the expression : P(u) = (1 + Cijk*Hijk/3! + Dijkl*Hijkl/4!)*P(0) The coefficients Cijk and Dijkl are refined in the least squares procedure. The reported coefficients Cijk and Dijkl are multiplied by 10000. ; loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,1/2+Z loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 RU1 0.00835(12) 0.01036(13) 0.00865(12) -0.00048(11) 0.00000(11) -0.00003(10) RU2 0.00999(13) 0.00903(12) 0.00980(12) -0.00117(11) 0.00093(10) -0.00065(10) RU3 0.01018(13) 0.00944(12) 0.01100(13) 0.00111(11) 0.00113(10) 0.00135(11) O11 0.01697(30) 0.02149(32) 0.01414(28) 0.00040(26) 0.00642(24) 0.00009(24) O12 0.01423(27) 0.02013(31) 0.01561(29) 0.00119(25) 0.00602(24) -0.00004(23) O13 0.01994(34) 0.01865(32) 0.02468(37) -0.00727(30) 0.00461(30) -0.01006(29) O14 0.01917(31) 0.01798(32) 0.01928(32) 0.00566(28) 0.00184(26) 0.00668(27) O21 0.01683(32) 0.02750(39) 0.01556(30) -0.00291(29) 0.00672(26) -0.00168(28) O22 0.01993(32) 0.02003(32) 0.01567(29) -0.00120(27) 0.00806(27) -0.00225(24) O23 0.02575(39) 0.01279(29) 0.02453(37) 0.00316(29) 0.00401(32) 0.00435(27) O24 0.01499(32) 0.03991(53) 0.01888(37) -0.00335(36) -0.00228(29) -0.00902(36) O31 0.02025(37) 0.03037(43) 0.02197(38) 0.00802(34) 0.01085(33) 0.00530(33) O32 0.01933(33) 0.02467(36) 0.01610(30) 0.00549(30) 0.00749(27) 0.00383(27) O33 0.01530(33) 0.03406(46) 0.01931(36) 0.00236(33) -0.00429(29) 0.00332(34) O34 0.02679(40) 0.01216(30) 0.02874(43) -0.00390(30) 0.00650(35) -0.00346(29) C11 0.01128(22) 0.01441(23) 0.01171(22) -0.00032(17) 0.00278(18) 0.00021(17) C12 0.01119(21) 0.01320(22) 0.01114(22) 0.00020(18) 0.00251(18) -0.00009(16) C13 0.01271(24) 0.01312(23) 0.01410(23) -0.00301(19) 0.00218(18) -0.00337(18) C14 0.01267(23) 0.01340(23) 0.01257(22) 0.00205(19) 0.00072(17) 0.00279(19) C21 0.01295(24) 0.01613(25) 0.01162(22) -0.00173(19) 0.00323(19) -0.00151(18) C22 0.01339(23) 0.01351(22) 0.01194(22) -0.00113(19) 0.00371(19) -0.00101(18) C23 0.01643(25) 0.00952(22) 0.01605(25) 0.00050(20) 0.00303(20) 0.00146(19) C24 0.01214(25) 0.02009(27) 0.01292(24) -0.00276(21) -0.00021(20) -0.00427(21) C31 0.01395(25) 0.01790(26) 0.01472(25) 0.00334(21) 0.00446(21) 0.00329(20) C32 0.01350(24) 0.01475(24) 0.01284(23) 0.00272(19) 0.00325(19) 0.00169(18) C33 0.01212(25) 0.01818(27) 0.01397(25) 0.00159(20) -0.00086(21) 0.00216(20) C34 0.01620(26) 0.00982(23) 0.01792(27) -0.00053(20) 0.00344(21) -0.00086(19) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy RU1 0.69623(4) 0.08057(2) 0.33898(2) 1 RU2 0.44110(4) -0.02437(2) 0.22174(2) 1 RU3 0.44046(4) 0.17015(2) 0.20638(2) 1 O11 0.47846(11) 0.10578(6) 0.49290(6) 1 O12 0.93846(11) 0.06871(6) 0.19515(6) 1 O13 0.89446(13) 0.24901(7) 0.42321(8) 1 O14 0.88086(12) -0.08227(6) 0.44662(7) 1 O21 0.21211(12) -0.01773(7) 0.37197(6) 1 O22 0.66198(12) -0.04168(6) 0.06769(6) 1 O23 0.57041(14) -0.21119(6) 0.29823(8) 1 O24 0.12255(13) -0.06513(10) 0.07281(8) 1 O31 0.20155(14) 0.18694(8) 0.35080(8) 1 O32 0.67141(13) 0.16508(7) 0.05618(7) 1 O33 0.12966(13) 0.19579(9) 0.04791(8) 1 O34 0.56820(15) 0.36289(6) 0.26132(8) 1 C11 0.54973(8) 0.09502(4) 0.43177(5) 1 C12 0.84049(8) 0.07191(4) 0.24357(5) 1 C13 0.82235(9) 0.18561(5) 0.39180(5) 1 C14 0.81259(9) -0.02165(5) 0.40692(5) 1 C21 0.30074(9) -0.01474(5) 0.31800(5) 1 C22 0.58483(9) -0.03032(4) 0.12600(5) 1 C23 0.52140(9) -0.14165(5) 0.26932(5) 1 C24 0.24101(10) -0.04986(5) 0.12719(5) 1 C31 0.29366(10) 0.17559(5) 0.29977(5) 1 C32 0.59017(9) 0.16217(5) 0.11331(5) 1 C33 0.24469(10) 0.18518(5) 0.10650(5) 1 C34 0.51979(10) 0.29132(5) 0.23944(5) 1 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag RU(2) RU(1) RU(3) 60.22(1) 1_555 1_555 1_555 yes RU(2) RU(1) C(11) 90.48(2) 1_555 1_555 1_555 yes RU(2) RU(1) C(12) 90.04(2) 1_555 1_555 1_555 yes RU(2) RU(1) C(13) 159.23(2) 1_555 1_555 1_555 yes RU(2) RU(1) C(14) 96.19(2) 1_555 1_555 1_555 yes RU(3) RU(1) C(11) 87.70(2) 1_555 1_555 1_555 yes RU(3) RU(1) C(12) 90.23(2) 1_555 1_555 1_555 yes RU(3) RU(1) C(13) 99.02(2) 1_555 1_555 1_555 yes RU(3) RU(1) C(14) 156.39(2) 1_555 1_555 1_555 yes C(11) RU(1) C(12) 177.27(3) 1_555 1_555 1_555 yes C(11) RU(1) C(13) 88.88(3) 1_555 1_555 1_555 yes C(11) RU(1) C(14) 91.86(3) 1_555 1_555 1_555 yes C(12) RU(1) C(13) 89.69(3) 1_555 1_555 1_555 yes C(12) RU(1) C(14) 90.75(3) 1_555 1_555 1_555 yes C(13) RU(1) C(14) 104.58(3) 1_555 1_555 1_555 yes RU(1) RU(2) RU(3) 59.90(1) 1_555 1_555 1_555 yes RU(1) RU(2) C(21) 89.09(2) 1_555 1_555 1_555 yes RU(1) RU(2) C(22) 89.47(2) 1_555 1_555 1_555 yes RU(1) RU(2) C(23) 96.63(2) 1_555 1_555 1_555 yes RU(1) RU(2) C(24) 158.43(3) 1_555 1_555 1_555 yes RU(3) RU(2) C(21) 89.41(2) 1_555 1_555 1_555 yes RU(3) RU(2) C(22) 89.02(2) 1_555 1_555 1_555 yes RU(3) RU(2) C(23) 156.53(3) 1_555 1_555 1_555 yes RU(3) RU(2) C(24) 98.53(3) 1_555 1_555 1_555 yes C(21) RU(2) C(22) 178.26(3) 1_555 1_555 1_555 yes C(21) RU(2) C(23) 90.59(3) 1_555 1_555 1_555 yes C(21) RU(2) C(24) 90.17(3) 1_555 1_555 1_555 yes C(22) RU(2) C(23) 90.55(3) 1_555 1_555 1_555 yes C(22) RU(2) C(24) 90.81(3) 1_555 1_555 1_555 yes C(23) RU(2) C(24) 104.93(3) 1_555 1_555 1_555 yes RU(1) RU(3) RU(2) 59.88(1) 1_555 1_555 1_555 yes RU(1) RU(3) C(31) 90.41(2) 1_555 1_555 1_555 yes RU(1) RU(3) C(32) 88.61(2) 1_555 1_555 1_555 yes RU(1) RU(3) C(33) 159.10(3) 1_555 1_555 1_555 yes RU(1) RU(3) C(34) 95.51(2) 1_555 1_555 1_555 yes RU(2) RU(3) C(31) 88.86(3) 1_555 1_555 1_555 yes RU(2) RU(3) C(32) 90.04(2) 1_555 1_555 1_555 yes RU(2) RU(3) C(33) 99.24(3) 1_555 1_555 1_555 yes RU(2) RU(3) C(34) 155.35(3) 1_555 1_555 1_555 yes C(31) RU(3) C(32) 178.79(4) 1_555 1_555 1_555 yes C(31) RU(3) C(33) 89.94(3) 1_555 1_555 1_555 yes C(31) RU(3) C(34) 90.30(4) 1_555 1_555 1_555 yes C(32) RU(3) C(33) 90.72(3) 1_555 1_555 1_555 yes C(32) RU(3) C(34) 90.50(3) 1_555 1_555 1_555 yes C(33) RU(3) C(34) 105.39(3) 1_555 1_555 1_555 yes RU(1) C(11) O(11) 172.90(7) 1_555 1_555 1_555 yes C(21) C(11) C(31) 59.73(2) 1_555 1_555 1_555 yes RU(1) C(12) O(12) 172.96(7) 1_555 1_555 1_555 yes C(22) C(12) C(32) 60.14(2) 1_555 1_555 1_555 yes RU(1) C(13) O(13) 178.65(11) 1_555 1_555 1_555 yes RU(1) C(14) O(14) 179.63(15) 1_555 1_555 1_555 yes RU(2) C(21) O(21) 173.05(8) 1_555 1_555 1_555 yes C(11) C(21) C(31) 59.29(2) 1_555 1_555 1_555 yes RU(2) C(22) O(22) 173.49(7) 1_555 1_555 1_555 yes RU(2) C(23) O(23) 179.39(23) 1_555 1_555 1_555 yes RU(2) C(24) O(24) 179.00(10) 1_555 1_555 1_555 yes RU(3) C(31) O(31) 173.16(8) 1_555 1_555 1_555 yes C(11) C(31) C(21) 60.98(2) 1_555 1_555 1_555 yes RU(3) C(32) O(32) 173.72(7) 1_555 1_555 1_555 yes C(12) C(32) C(22) 60.32(2) 1_555 1_555 1_555 yes RU(3) C(33) O(33) 178.69(7) 1_555 1_555 1_555 yes RU(3) C(34) O(34) 178.38(8) 1_555 1_555 1_555 yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag RU(1) RU(2) 2.8459(4) 1_555 1_555 yes RU(1) RU(3) 2.8468(4) 1_555 1_555 yes RU(1) C(11) 1.9415(8) 1_555 1_555 yes RU(1) C(12) 1.9516(8) 1_555 1_555 yes RU(1) C(13) 1.9173(7) 1_555 1_555 yes RU(1) C(14) 1.9299(7) 1_555 1_555 yes RU(2) RU(3) 2.8558(4) 1_555 1_555 yes RU(2) C(21) 1.9402(8) 1_555 1_555 yes RU(2) C(22) 1.9501(8) 1_555 1_555 yes RU(2) C(23) 1.9146(8) 1_555 1_555 yes RU(2) C(24) 1.9359(8) 1_555 1_555 yes RU(3) C(31) 1.9403(9) 1_555 1_555 yes RU(3) C(32) 1.9556(9) 1_555 1_555 yes RU(3) C(33) 1.9326(8) 1_555 1_555 yes RU(3) C(34) 1.9139(8) 1_555 1_555 yes O(11) C(11) 1.1426(12) 1_555 1_555 yes O(12) C(12) 1.1404(12) 1_555 1_555 yes O(13) C(13) 1.1411(12) 1_555 1_555 yes O(14) C(14) 1.1386(11) 1_555 1_555 yes O(21) C(21) 1.1436(13) 1_555 1_555 yes O(22) C(22) 1.1404(13) 1_555 1_555 yes O(23) C(23) 1.1412(12) 1_555 1_555 yes O(24) C(24) 1.1341(12) 1_555 1_555 yes O(31) C(31) 1.1431(15) 1_555 1_555 yes O(32) C(32) 1.1376(13) 1_555 1_555 yes O(33) C(33) 1.1380(12) 1_555 1_555 yes O(34) C(34) 1.1408(12) 1_555 1_555 yes loop_ _atom_site_anharm_gc_c_label _atom_site_anharm_gc_c_111 _atom_site_anharm_gc_c_112 _atom_site_anharm_gc_c_122 _atom_site_anharm_gc_c_113 _atom_site_anharm_gc_c_123 _atom_site_anharm_gc_c_133 _atom_site_anharm_gc_c_222 _atom_site_anharm_gc_c_223 _atom_site_anharm_gc_c_233 _atom_site_anharm_gc_c_333 Ru1 -0.006(13) 0.039(11) -0.003(6) 0.025(10) -0.008(7) 0.009(6) 0.001(2) 0.004(3) -0.009(3) 0.002(2) RU2 0.008(14) -0.004(11) -0.007(6) 0.008(11) -0.013(7) 0.013(6) 0.001(2) -0.003(3) 0.006(3) 0.002(2) RU3 -0.008(15) -0.019(11) -0.004(6) -0.024(12) 0.010(7) -0.005(6) 0.000(2) 0.004(3) 0.006(3) 0.003(3) loop_ _atom_site_anharm_gc_d_label _atom_site_anharm_gc_d_1111 _atom_site_anharm_gc_d_1112 _atom_site_anharm_gc_d_1122 _atom_site_anharm_gc_d_1113 _atom_site_anharm_gc_d_1123 _atom_site_anharm_gc_d_1133 _atom_site_anharm_gc_d_1222 _atom_site_anharm_gc_d_1223 _atom_site_anharm_gc_d_1233 _atom_site_anharm_gc_d_1333 _atom_site_anharm_gc_d_2222 _atom_site_anharm_gc_d_2223 _atom_site_anharm_gc_d_2233 _atom_site_anharm_gc_d_2333 _atom_site_anharm_gc_d_3333 RU1 0.0002(16) -0.0009(18) 0.0017(8) -0.0038(18) -0.0007(13) -0.0026(9) -0.0004(5) -0.0004(7) -0.0005(7) -0.0022(6) 0.0008(2) -0.0003(3) 0.0011(2) -0.0001(3) -0.0005(2) RU2 0.0030(18) -0.0040(19) 0.0011(8) -0.0010(18) 0.0017(14) -0.0005(10) -0.0009(5) -0.0005(6) -0.0006(7) -0.0002(5) 0.0002(1) 0.0001(3) 0.0002(2) 0.0003(3) 0.0003(2) RU3 0.0037(19) 0.0014(19) 0.0011(8) 0.0012(19) -0.0014(14) 0.0001(10) 0.0002(5) 0.0006(7) -0.0007(8) 0.0010(6) 0.0005(1) 0.0004(3) 0.0001(2) 0.0004(3) 0.0002(2)