#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1100761.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_1100761 _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 'C20 H20 Ru4 Se6' _chemical_formula_weight 1138.40 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' 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 monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 12.401(3) _cell_length_b 13.607(3) _cell_length_c 14.801(3) _cell_angle_alpha 90.00 _cell_angle_beta 110.628(3) _cell_angle_gamma 90.00 _cell_volume 2337.5(8) _cell_formula_units_Z 4 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used 5839 _cell_measurement_theta_min 2.31 _cell_measurement_theta_max 28.94 _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.176 _exptl_crystal_size_mid 0.056 _exptl_crystal_size_min 0.038 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 3.235 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2080 _exptl_absorpt_coefficient_mu 11.886 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.13242 _exptl_absorpt_correction_T_max 0.68343 _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 13716 _diffrn_reflns_av_R_equivalents 0.0530 _diffrn_reflns_av_sigmaI/netI 0.0419 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.31 _diffrn_reflns_theta_max 28.94 _reflns_number_total 2878 _reflns_number_gt 2237 _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^)+(0.0380P)^2^+13.1919P] 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 2878 _refine_ls_number_parameters 136 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0540 _refine_ls_R_factor_gt 0.0347 _refine_ls_wR_factor_ref 0.0860 _refine_ls_wR_factor_gt 0.0772 _refine_ls_goodness_of_fit_ref 1.116 _refine_ls_restrained_S_all 1.116 _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 0.99668(4) 0.21122(4) 0.61636(3) 0.01353(12) Uani 1 1 d . . . Ru2 Ru 1.17818(4) 0.08056(4) 0.71171(3) 0.01555(13) Uani 1 1 d . . . Se1 Se 0.87219(5) 0.22395(4) 0.71571(4) 0.01384(14) Uani 1 1 d . . . Se2 Se 0.98380(5) 0.03600(5) 0.60385(4) 0.01773(15) Uani 1 1 d . . . Se3 Se 1.14903(6) -0.03018(5) 0.83160(5) 0.02213(16) Uani 1 1 d . . . C1 C 0.9802(6) 0.3646(5) 0.5611(4) 0.0204(14) Uani 1 1 d . . . H1 H 0.9819 0.4199 0.6007 0.024 Uiso 1 1 calc R . . C2 C 0.8808(6) 0.3124(5) 0.5046(4) 0.0229(14) Uani 1 1 d . . . H2 H 0.8039 0.3258 0.5004 0.027 Uiso 1 1 calc R . . C3 C 0.9158(6) 0.2366(5) 0.4554(4) 0.0197(13) Uani 1 1 d . . . H3 H 0.8662 0.1909 0.4118 0.024 Uiso 1 1 calc R . . C4 C 1.0377(6) 0.2405(5) 0.4823(4) 0.0232(14) Uani 1 1 d . . . H4 H 1.0840 0.1979 0.4604 0.028 Uiso 1 1 calc R . . C5 C 1.0774(6) 0.3198(5) 0.5480(4) 0.0241(15) Uani 1 1 d . . . H5 H 1.1553 0.3395 0.5782 0.029 Uiso 1 1 calc R . . C6 C 1.3370(6) 0.1563(5) 0.7117(6) 0.0291(16) Uani 1 1 d . . . H6 H 1.3521 0.2234 0.7297 0.035 Uiso 1 1 calc R . . C7 C 1.2820(6) 0.1214(6) 0.6175(5) 0.0339(18) Uani 1 1 d . . . H7 H 1.2540 0.1604 0.5607 0.041 Uiso 1 1 calc R . . C8 C 1.2756(6) 0.0181(6) 0.6218(5) 0.0314(17) Uani 1 1 d . . . H8 H 1.2427 -0.0245 0.5683 0.038 Uiso 1 1 calc R . . C9 C 1.3263(6) -0.0108(5) 0.7187(5) 0.0265(15) Uani 1 1 d . . . H9 H 1.3329 -0.0762 0.7424 0.032 Uiso 1 1 calc R . . C10 C 1.3660(6) 0.0757(5) 0.7752(5) 0.0250(15) Uani 1 1 d . . . H10 H 1.4049 0.0782 0.8431 0.030 Uiso 1 1 calc R . .