data_2003157 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 1998 _journal_volume B54 _journal_page_first 613 _journal_page_last 625 _chemical_formula_moiety 'Rb1,N6 H18 Ru1,2(Cl1 O4),2Cl' _chemical_formula_sum 'Cl4 H18 N6 O8 Rb1 Ru1' _chemical_formula_iupac 'Rb[Ru(N H3)6],2(Cl O4),2Cl' _chemical_formula_weight 558.54 _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'R-3' _symmetry_space_group_name_Hall '-R 3' 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' _cell_length_a 7.1040(10) _cell_length_b 7.1040(10) _cell_length_c 27.408(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 1197.9(4) _cell_formula_units_Z 3 _cell_measurement_reflns_used 18 _cell_measurement_theta_min 16.4 _cell_measurement_theta_max 20.2 _cell_measurement_temperature 92(2) _exptl_crystal_description 'Trigonal antiprism' _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.13 _exptl_crystal_density_diffrn 2.323 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 819 _exptl_absorpt_coefficient_mu 4.719 _exptl_absorpt_correction_type Gaussian _exptl_absorpt_correction_T_min 0.3699 _exptl_absorpt_correction_T_max 0.5646 _diffrn_ambient_temperature 92(2) _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Siemens P3/P4' _diffrn_measurement_method '\w/2\q' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 24024 _diffrn_reflns_av_R_equivalents 0.0329 _diffrn_reflns_av_sigmaI/netI 0.0140 _diffrn_reflns_theta_min 2.23 _diffrn_reflns_theta_max 55.18 _diffrn_reflns_theta_full 55.18 _diffrn_measured_fraction_theta_max 0.334 _diffrn_measured_fraction_theta_full 0.333 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -63 _diffrn_reflns_limit_l_max 63 _diffrn_standards_number 3 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time 1.6? _reflns_number_total 3462 _reflns_number_gt 3307 _reflns_threshold_expression >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all 0.0271 _refine_ls_R_factor_gt 0.0245 _refine_ls_wR_factor_ref 0.0592 _refine_ls_goodness_of_fit_ref 1.068 _refine_ls_restrained_S_all 1.068 _refine_ls_number_reflns 3462 _refine_ls_number_parameters 46 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment mixed _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_shift/su_max 0.01 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 1.143 _refine_diff_density_min -1.260 _refine_ls_extinction_method 'SHELXTL (Sheldrick, 1983)' _refine_ls_extinction_coef 0.00039(16) 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' 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