#------------------------------------------------------------------------------ #$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $ #$Revision: 5310 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003156.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_2003156 _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 613 _journal_page_last 625 _journal_volume 54 _journal_year 1998 _chemical_formula_analytical ? _chemical_formula_iupac 'Rb[Ru(N H3)6],2(Cl O4),2Cl' _chemical_formula_moiety 'Rb1,N6 H18 Ru1,2(ClO4),2Cl' _chemical_formula_structural ? _chemical_formula_sum 'Cl4 H18 N6 O8 Rb Ru' _chemical_formula_weight 558.54 _chemical_melting_point ? _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 7.1392(6) _cell_length_b 7.1392(6) _cell_length_c 27.599(4) _cell_measurement_reflns_used 18 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 20.17 _cell_measurement_theta_min 16.36 _cell_volume 1218.2(2) _diffrn_ambient_temperature 293(2) _diffrn_measurement_device_type 'Siemens P4' _diffrn_measurement_method \w/\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 0.0141 _diffrn_reflns_av_sigmaI/netI 0.0063 _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 -38 _diffrn_reflns_number 4752 _diffrn_reflns_theta_max 30.01 _diffrn_reflns_theta_min 2.21 _diffrn_standards_decay_% 2 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time ? _diffrn_standards_number 6 _exptl_absorpt_coefficient_mu 4.640 _exptl_absorpt_correction_T_max 0.5515 _exptl_absorpt_correction_T_min 0.3700 _exptl_absorpt_correction_type gaussian _exptl_crystal_colour Yellow _exptl_crystal_density_diffrn 2.284 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description 'Trigonal antiprism' _exptl_crystal_F_000 819 _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.13 _refine_diff_density_max 0.323 _refine_diff_density_min -0.356 _refine_ls_extinction_coef 0.0046(3) _refine_ls_extinction_method 'SHELXTL (Sheldrick, 1983)' _refine_ls_goodness_of_fit_all 1.095 _refine_ls_goodness_of_fit_obs 1.100 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 34 _refine_ls_number_reflns 491 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.095 _refine_ls_restrained_S_obs 1.100 _refine_ls_R_factor_all 0.0151 _refine_ls_R_factor_obs 0.0148 _refine_ls_shift/esd_max 0.01 _refine_ls_shift/esd_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0263P)^2^+1.0582P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_wR_factor_all 0.0410 _refine_ls_wR_factor_obs 0.0408 _reflns_number_observed 481 _reflns_number_total 491 _reflns_observed_criterion >2sigma(I) _[local]_cod_cif_authors_sg_H-M R-3m _[local]_cod_chemical_formula_sum_orig 'Cl4 H18 N6 O8 Rb1 Ru1' _cod_depositor_comments ; The following automatic conversions were performed: '_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 2003156 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_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 0.01711(13) 0.01711(13) 0.01215(15) 0.00855(6) 0.000 0.000 N 0.0487(8) 0.0487(8) 0.0252(7) 0.0366(9) 0.0032(3) -0.0032(3) Cl 0.0261(2) 0.0261(2) 0.0188(3) 0.01303(11) 0.000 0.000 O(1) 0.0736(14) 0.0736(14) 0.0168(10) 0.0368(7) 0.000 0.000 O(2) 0.0459(7) 0.0459(7) 0.0470(8) 0.0330(7) -0.0016(3) 0.0016(3) Cl(1) 0.0320(2) 0.0320(2) 0.0296(4) 0.01598(12) 0.000 0.000 Rb 0.0284(2) 0.0284(2) 0.0295(2) 0.01419(8) 0.000 0.000 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Ru 0.0000 0.0000 0.0000 0.01546(11) Uani d S 1 . Ru N 0.13871(15) -0.13871(15) -0.04354(6) 0.0355(4) Uani d S 1 . N Cl 0.0000 0.0000 0.18617(2) 0.0236(2) Uani d S 1 . Cl O(1) 0.0000 0.0000 0.13429(9) 0.0547(9) Uani d S 1 . O O(2) 0.10896(12) -0.10896(12) 0.20412(6) 0.0418(4) Uani d S 1 . O Cl(1) 0.0000 0.0000 0.37571(3) 0.0312(2) Uani d S 1 . Cl Rb 0.0000 0.0000 0.5000 0.02874(13) Uani d S 1 . Rb H(1) 0.188(3) -0.188(3) -0.0303(12) 0.070(11) Uiso d S 1 . H H(2) 0.063(4) -0.224(5) -0.0620(7) 0.101(10) Uiso d . 1 . H 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' Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'