#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003154.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_2003154 _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 613 _journal_page_last 625 _journal_volume 54 _journal_year 1998 _chemical_formula_iupac 'K[Ru(N H3)6],2(Cl O4),2Cl' _chemical_formula_moiety 'K1,N6 H18 Ru1,2(Cl1 O4),2Cl' _chemical_formula_sum 'Cl4 H18 K N6 O8 Ru' _chemical_formula_weight 512.17 _space_group_IT_number 166 _symmetry_cell_setting trigonal _symmetry_space_group_name_Hall '-R 3 2"' _symmetry_space_group_name_H-M 'R -3 m :H' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_formula_units_Z 3 _cell_length_a 7.0270(10) _cell_length_b 7.0270(10) _cell_length_c 27.570(4) _cell_measurement_reflns_used 18 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 20.5 _cell_measurement_theta_min 16.6 _cell_volume 1179.0(3) _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.336 _diffrn_measured_fraction_theta_max 0.336 _diffrn_measurement_device_type 'Siemens P3/P4' _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0178 _diffrn_reflns_av_sigmaI/netI 0.0107 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1435 _diffrn_reflns_theta_full 25.04 _diffrn_reflns_theta_max 25.04 _diffrn_reflns_theta_min 2.22 _diffrn_standards_decay_% 0.7 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time ? _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.982 _exptl_absorpt_correction_T_max 0.8903 _exptl_absorpt_correction_T_min 0.7926 _exptl_absorpt_correction_type gaussian _exptl_crystal_colour Brown _exptl_crystal_density_diffrn 2.164 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description 'Trigonal antiprism' _exptl_crystal_F_000 765 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.06 _refine_diff_density_max 0.376 _refine_diff_density_min -0.244 _refine_ls_extinction_coef 0.0056(5) _refine_ls_extinction_method 'SHELXTL (Sheldrick, 1983)' _refine_ls_goodness_of_fit_ref 1.241 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 34 _refine_ls_number_reflns 302 _refine_ls_number_restraints 9 _refine_ls_restrained_S_all 1.220 _refine_ls_R_factor_all 0.0166 _refine_ls_R_factor_gt 0.0157 _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^)+(0.0209P)^2^+1.6966P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_wR_factor_ref 0.0407 _reflns_number_gt 295 _reflns_number_total 302 _reflns_threshold_expression >2sigma(I) _[local]_cod_cif_authors_sg_H-M R-3m _[local]_cod_chemical_formula_sum_orig 'Cl4 H18 K1 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 2003154 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z' 'x-y, -y, -z' '-x, -x+y, -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' 'y+2/3, x+1/3, -z+1/3' 'x-y+2/3, -y+1/3, -z+1/3' '-x+2/3, -x+y+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' 'y+1/3, x+2/3, -z+2/3' 'x-y+1/3, -y+2/3, -z+2/3' '-x+1/3, -x+y+2/3, -z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z' '-x+y, y, z' 'x, x-y, 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' '-y+2/3, -x+1/3, z+1/3' '-x+y+2/3, y+1/3, z+1/3' 'x+2/3, x-y+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' '-y+1/3, -x+2/3, z+2/3' '-x+y+1/3, y+2/3, z+2/3' 'x+1/3, x-y+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 0.0134(2) Uani d SD 1 . . Ru N 0.14143(18) -0.14143(18) -0.04345(7) 0.0275(5) Uani d SD 1 . . N H(1) 0.2004(14) -0.2004(14) -0.0279(7) 0.079(8) Uiso d SD 1 . . H H(2) 0.241(2) -0.053(3) -0.0619(4) 0.079(8) Uiso d D 1 . . H Cl 0.0000 0.0000 0.18467(3) 0.0214(3) Uani d S 1 . . Cl O(1) 0.0000 0.0000 0.13270(11) 0.0440(9) Uani d S 1 . . O O(2) 0.11089(16) -0.11089(16) 0.20245(7) 0.0358(5) Uani d S 1 . . O Cl(1) 0.0000 0.0000 0.37873(4) 0.0268(3) Uani d S 1 . . Cl K 0.0000 0.0000 0.5000 0.0293(3) Uani d S 1 . . K 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 0.0146(2) 0.0146(2) 0.0110(3) 0.00728(11) 0.000 0.000 N 0.0334(9) 0.0334(9) 0.0230(10) 0.0221(10) 0.0028(4) -0.0028(4) Cl 0.0241(4) 0.0241(4) 0.0160(5) 0.01207(19) 0.000 0.000 O(1) 0.0589(15) 0.0589(15) 0.0142(15) 0.0294(8) 0.000 0.000 O(2) 0.0407(9) 0.0407(9) 0.0371(10) 0.0286(10) -0.0018(4) 0.0018(4) Cl(1) 0.0265(4) 0.0265(4) 0.0273(5) 0.01325(18) 0.000 0.000 K 0.0289(5) 0.0289(5) 0.0302(7) 0.0144(2) 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' K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'