#------------------------------------------------------------------------------ #$Date: 2011-09-28 16:24:46 +0200 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/31/2003160.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_2003160 _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 613 _journal_page_last 625 _journal_volume 54 _journal_year 1998 _chemical_formula_iupac 'Cs[Ru(N H3)6],2(Cl O4),2Cl' _chemical_formula_moiety 'Cs1,N6 H18 Ru1,2(ClO4),2Cl' _chemical_formula_sum 'Cl4 Cs H18 N6 O8 Ru' _chemical_formula_weight 605.98 _space_group_IT_number 148 _symmetry_cell_setting trigonal _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_formula_units_Z 3 _cell_length_a 7.2900(10) _cell_length_b 7.2900(10) _cell_length_c 27.282(6) _cell_measurement_reflns_used 18 _cell_measurement_temperature 92(2) _cell_measurement_theta_max 19.74 _cell_measurement_theta_min 16.13 _cell_volume 1255.6(4) _diffrn_ambient_temperature 92(2) _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.332 _diffrn_measured_fraction_theta_max 0.332 _diffrn_measurement_device_type 'Siemens P3/P4' _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator none _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0189 _diffrn_reflns_av_sigmaI/netI 0.0137 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 38 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 2492 _diffrn_reflns_theta_full 30.06 _diffrn_reflns_theta_max 30.06 _diffrn_reflns_theta_min 2.24 _diffrn_standards_decay_% 2.0 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time ? _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 3.756 _exptl_absorpt_correction_T_max 0.6426 _exptl_absorpt_correction_T_min 0.5789 _exptl_absorpt_correction_type gaussian _exptl_crystal_colour Brown _exptl_crystal_density_diffrn 2.404 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description 'Trigonal antiprism' _exptl_crystal_F_000 873 _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.18 _refine_diff_density_max 0.535 _refine_diff_density_min -0.455 _refine_ls_extinction_coef 0.00233(11) _refine_ls_extinction_method 'SHELXTL (Sheldrick, 1983)' _refine_ls_goodness_of_fit_ref 1.116 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 46 _refine_ls_number_reflns 825 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.116 _refine_ls_R_factor_all 0.0117 _refine_ls_R_factor_gt 0.0114 _refine_ls_shift/su_max 0.01 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0130P)^2^+1.7206P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_wR_factor_ref 0.0299 _reflns_number_gt 819 _reflns_number_total 825 _reflns_threshold_expression >2sigma(I) _[local]_cod_cif_authors_sg_H-M R-3 _[local]_cod_chemical_formula_sum_orig 'Cl4 Cs1 H18 N6 O8 Ru1' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2003160 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Ru 0.0000 0.0000 0.0000 0.00558(7) Uani d S 1 . . Ru N 0.0891(2) -0.1787(2) -0.04423(5) 0.0108(3) Uani d . 1 . . N H(1) 0.174(7) -0.198(7) -0.0312(8) 0.031(6) Uiso d . 1 . . H H(2) 0.125(6) -0.133(6) -0.0733(8) 0.026(5) Uiso d . 1 . . H H(3) -0.018(4) -0.307(4) -0.0505(9) 0.021(6) Uiso d . 1 . . H Cl 0.0000 0.0000 0.188145(18) 0.00850(10) Uani d S 1 . . Cl O(1) 0.0000 0.0000 0.13524(7) 0.0214(4) Uani d S 1 . . O O(2) 0.14021(18) -0.07120(19) 0.20593(5) 0.0152(3) Uani d . 1 . . O Cl(1) 0.0000 0.0000 0.37032(2) 0.01167(10) Uani d S 1 . . Cl Cs 0.0000 0.0000 0.5000 0.00967(7) Uani d S 1 . . Cs 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 Ru 0.00629(8) 0.00629(8) 0.00418(11) 0.00314(4) 0.000 0.000 N 0.0134(7) 0.0121(7) 0.0085(6) 0.0077(6) 0.0007(4) -0.0005(4) Cl 0.00926(13) 0.00926(13) 0.0070(2) 0.00463(7) 0.000 0.000 O(1) 0.0292(6) 0.0292(6) 0.0057(7) 0.0146(3) 0.000 0.000 O(2) 0.0143(7) 0.0176(7) 0.0183(5) 0.0114(7) -0.0040(4) -0.0023(4) Cl(1) 0.01176(13) 0.01176(13) 0.0115(2) 0.00588(7) 0.000 0.000 Cs 0.00954(7) 0.00954(7) 0.00992(10) 0.00477(4) 0.000 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source N N 0.0061 0.0033 '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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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' Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'