#------------------------------------------------------------------------------ #$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $ #$Revision: 5310 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003157.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_2003157 _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 613 _journal_page_last 625 _journal_volume 54 _journal_year 1998 _chemical_formula_iupac 'Rb[Ru(N H3)6],2(Cl O4),2Cl' _chemical_formula_moiety 'Rb1,N6 H18 Ru1,2(Cl1 O4),2Cl' _chemical_formula_sum 'Cl4 H18 N6 O8 Rb Ru' _chemical_formula_weight 558.54 _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 7.1040(10) _cell_length_b 7.1040(10) _cell_length_c 27.408(7) _cell_measurement_reflns_used 18 _cell_measurement_temperature 92(2) _cell_measurement_theta_max 20.2 _cell_measurement_theta_min 16.4 _cell_volume 1197.9(4) _diffrn_ambient_temperature 92(2) _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.333 _diffrn_measured_fraction_theta_max 0.334 _diffrn_measurement_device_type 'Siemens P3/P4' _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0329 _diffrn_reflns_av_sigmaI/netI 0.0140 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 63 _diffrn_reflns_limit_l_min -63 _diffrn_reflns_number 24024 _diffrn_reflns_theta_full 55.18 _diffrn_reflns_theta_max 55.18 _diffrn_reflns_theta_min 2.23 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time 1.6? _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 4.719 _exptl_absorpt_correction_T_max 0.5646 _exptl_absorpt_correction_T_min 0.3699 _exptl_absorpt_correction_type gaussian _exptl_crystal_colour Yellow _exptl_crystal_density_diffrn 2.323 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _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 1.143 _refine_diff_density_min -1.260 _refine_ls_extinction_coef 0.00039(16) _refine_ls_extinction_method 'SHELXTL (Sheldrick, 1983)' _refine_ls_goodness_of_fit_ref 1.068 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 46 _refine_ls_number_reflns 3462 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.068 _refine_ls_R_factor_all 0.0271 _refine_ls_R_factor_gt 0.0245 _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^)+(0.0269P)^2^+2.1148P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_wR_factor_ref 0.0592 _reflns_number_gt 3307 _reflns_number_total 3462 _reflns_threshold_expression >2sigma(I) _[local]_cod_cif_authors_sg_H-M R-3 _[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 2003157 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 0.00631(2) Uani d S 1 . . Ru N 0.16639(14) -0.11335(14) -0.04363(3) 0.01213(13) Uani d . 1 . . N H(1) 0.177(6) -0.215(7) -0.0288(9) 0.028(7) Uiso d . 1 . . H H(2) 0.290(5) -0.009(5) -0.0534(10) 0.022(6) Uiso d . 1 . . H H(3) 0.099(5) -0.187(5) -0.0683(8) 0.022(7) Uiso d . 1 . . H Cl 0.0000 0.0000 0.185695(10) 0.00896(4) Uani d S 1 . . Cl O(1) 0.0000 0.0000 0.13313(4) 0.0187(2) Uani d S 1 . . O O(2) 0.08733(15) -0.13195(15) 0.20358(3) 0.01523(15) Uani d . 1 . . O Cl(1) 0.0000 0.0000 0.376242(12) 0.01193(4) Uani d S 1 . . Cl Rb 0.0000 0.0000 0.5000 0.01010(3) Uani d S 1 . . Rb 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 0.00692(3) 0.00692(3) 0.00508(3) 0.003460(10) 0.000 0.000 N 0.0136(3) 0.0153(3) 0.0101(2) 0.0093(3) 0.00089(17) -0.00135(18) Cl 0.00974(5) 0.00974(5) 0.00740(7) 0.00487(3) 0.000 0.000 O(1) 0.0245(3) 0.0245(3) 0.0072(3) 0.01223(16) 0.000 0.000 O(2) 0.0175(4) 0.0161(4) 0.0166(2) 0.0118(4) 0.0009(2) 0.0021(2) Cl(1) 0.01227(6) 0.01227(6) 0.01125(9) 0.00614(3) 0.000 0.000 Rb 0.01005(4) 0.01005(4) 0.01021(5) 0.00503(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' Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'