#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1100760.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_1100760 _publ_requested_journal 'Inorganic Chemistry' loop_ _publ_author_name 'Sergey M. Dibrov' 'Bin Deng' 'Donald E. Ellis' 'James A. Ibers' _publ_section_title ; Synthesis and Structural Characterization of Some Selenoruthenates and Telluroruthenates ; _chemical_formula_sum 'C46 H40 P2 Ru2 Se4' _chemical_formula_weight 1172.70 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 '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' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.5419(14) _cell_length_b 11.8807(17) _cell_length_c 11.9229(18) _cell_angle_alpha 93.561(3) _cell_angle_beta 93.604(3) _cell_angle_gamma 109.951(2) _cell_volume 1263.0(3) _cell_formula_units_Z 1 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used 3844 _cell_measurement_theta_min 1.72 _cell_measurement_theta_max 26.40 _exptl_crystal_description plate _exptl_crystal_colour green _exptl_crystal_size_max 0.082 _exptl_crystal_size_mid 0.048 _exptl_crystal_size_min 0.020 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.542 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 570 _exptl_absorpt_coefficient_mu 3.570 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.74289 _exptl_absorpt_correction_T_max 0.93407 _exptl_absorpt_process_details ? _diffrn_ambient_temperature 153(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker 1000-CCD' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 13958 _diffrn_reflns_av_R_equivalents 0.0517 _diffrn_reflns_av_sigmaI/netI 0.0702 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 1.72 _diffrn_reflns_theta_max 26.40 _reflns_number_total 5146 _reflns_number_gt 3436 _reflns_threshold_expression >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0680P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5146 _refine_ls_number_parameters 244 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0686 _refine_ls_R_factor_gt 0.0443 _refine_ls_wR_factor_ref 0.1295 _refine_ls_wR_factor_gt 0.1192 _refine_ls_goodness_of_fit_ref 1.020 _refine_ls_restrained_S_all 1.020 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 0.07912(5) 0.15215(4) 0.13978(4) 0.02444(15) Uani 1 1 d . . . Se1 Se 0.19293(7) 0.16348(5) -0.03697(5) 0.02568(17) Uani 1 1 d . . . Se2 Se 0.00785(7) -0.05847(5) 0.16843(5) 0.02640(17) Uani 1 1 d . . . P1 P 0.30542(18) 0.18522(14) 0.23675(13) 0.0244(4) Uani 1 1 d . . . C1 C 0.4616(7) 0.3160(6) 0.2026(5) 0.0292(14) Uani 1 1 d . . . C2 C 0.4353(9) 0.4143(6) 0.1650(6) 0.050(2) Uani 1 1 d . . . H2 H 0.3373 0.4134 0.1562 0.060 Uiso 1 1 calc R . . C3 C 0.5504(9) 0.5148(6) 0.1400(6) 0.051(2) Uani 1 1 d . . . H3 H 0.5301 0.5807 0.1149 0.061 Uiso 1 1 calc R . . C4 C 0.6930(10) 0.5163(7) 0.1523(8) 0.064(3) Uani 1 1 d . . . H4 H 0.7703 0.5816 0.1314 0.077 Uiso 1 1 calc R . . C5 C 0.7243(11) 0.4232(8) 0.1950(14) 0.123(6) Uani 1 1 d . . . H5 H 0.8231 0.4272 0.2082 0.148 Uiso 1 1 calc R . . C6 C 0.6083(10) 0.3222(8) 0.2188(12) 0.095(4) Uani 1 1 d . . . H6 H 0.6298 0.2577 0.2462 0.114 Uiso 1 1 calc R . . C7 C 0.3898(6) 0.0680(5) 0.2364(5) 0.0260(13) Uani 1 1 d . . . C8 C 0.3781(7) -0.0035(6) 0.1371(5) 0.0304(14) Uani 1 1 d . . . H8 H 0.3248 0.0075 0.0732 0.036 Uiso 1 1 calc R . . C9 C 0.4444(7) -0.0916(6) 0.1311(6) 0.0351(16) Uani 1 1 d . . . H9 H 0.4377 -0.1374 0.0634 0.042 Uiso 1 1 calc R . . C10 C 0.5195(8) -0.1097(6) 0.2261(6) 0.0383(17) Uani 1 1 d . . . H10 H 0.5614 -0.1698 0.2236 0.046 Uiso 1 1 calc R . . C11 C 0.5333(8) -0.0388(7) 0.3260(6) 0.0419(18) Uani 1 1 d . . . H11 H 0.5871 -0.0501 0.3894 0.050 Uiso 1 1 calc R . . C12 C 0.4676(7) 0.0487(6) 0.3318(5) 0.0340(15) Uani 1 1 d . . . H12 H 0.4753 0.0945 0.3995 0.041 Uiso 1 1 calc R . . C13 C 0.2927(7) 0.2159(6) 0.3881(5) 0.0288(14) Uani 1 1 d . . . C14 C 0.2014(8) 0.1257(6) 0.4439(5) 0.0362(17) Uani 1 1 d . . . H14 H 0.1527 0.0506 0.4051 0.043 Uiso 1 1 calc R . . C15 C 0.1796(7) 0.1431(7) 0.5564(6) 0.0391(17) Uani 1 1 d . . . H15 H 0.1209 0.0794 0.5935 0.047 Uiso 1 1 calc R . . C16 C 0.2442(9) 0.2532(7) 0.6116(6) 0.0470(19) Uani 1 1 d . . . H16 H 0.2308 0.2658 0.6874 0.056 Uiso 1 1 calc R . . C17 C 0.3285(12) 0.3452(8) 0.5566(7) 0.077(3) Uani 1 1 d . . . H17 H 0.3686 0.4218 0.5941 0.093 Uiso 1 1 calc R . . C18 C 0.3562(9) 0.3276(7) 0.4454(6) 0.053(2) Uani 1 1 d . . . H18 H 0.4175 0.3912 0.4097 0.064 Uiso 1 1 calc R . . C19 C 0.0423(8) 0.3064(6) 0.2335(6) 0.0384(17) Uani 1 1 d . . . H19 H 0.1166 0.3594 0.2847 0.046 Uiso 1 1 calc R . . C20 C -0.0678(9) 0.2001(7) 0.2580(6) 0.046(2) Uani 1 1 d . . . H20 H -0.0794 0.1702 0.3284 0.055 Uiso 1 1 calc R . . C21 C -0.1574(8) 0.1467(6) 0.1577(7) 0.0418(18) Uani 1 1 d . . . H21 H -0.2396 0.0757 0.1508 0.050 Uiso 1 1 calc R . . C22 C -0.1031(8) 0.2178(6) 0.0695(6) 0.0355(16) Uani 1 1 d . . . H22 H -0.1405 0.2020 -0.0059 0.043 Uiso 1 1 calc R . . C23 C 0.0205(8) 0.3187(6) 0.1178(6) 0.0386(17) Uani 1 1 d . . . H23 H 0.0773 0.3821 0.0794 0.046 Uiso 1 1 calc R . . _cod_database_code 1100760