#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$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_year     1998
_journal_volume     B54
_journal_page_first     613
_journal_page_last     625
_chemical_formula_moiety     'K1,N6 H18 Ru1,2(Cl1 O4),2Cl'
_chemical_formula_sum     'Cl4 H18 K1 N6 O8 Ru1'
_chemical_formula_iupac     'K[Ru(N H3)6],2(Cl O4),2Cl'
_chemical_formula_weight     512.17
_symmetry_cell_setting     Trigonal
_symmetry_space_group_name_H-M     R-3m
_symmetry_space_group_name_Hall     '-R 3 2"'
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'
_cell_length_a     7.0270(10)
_cell_length_b     7.0270(10)
_cell_length_c     27.570(4)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     120.00
_cell_volume     1179.0(3)
_cell_formula_units_Z     3
_cell_measurement_reflns_used     18
_cell_measurement_theta_min     16.6
_cell_measurement_theta_max     20.5
_cell_measurement_temperature     293(2)
_exptl_crystal_description     'Trigonal antiprism'
_exptl_crystal_colour     Brown
_exptl_crystal_size_max     0.15
_exptl_crystal_size_mid     0.13
_exptl_crystal_size_min     0.06
_exptl_crystal_density_diffrn     2.164
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     765
_exptl_absorpt_coefficient_mu     1.982
_exptl_absorpt_correction_type     Gaussian
_exptl_absorpt_correction_T_min     0.7926
_exptl_absorpt_correction_T_max     0.8903
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'normal-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     1435
_diffrn_reflns_av_R_equivalents     0.0178
_diffrn_reflns_av_sigmaI/netI     0.0107
_diffrn_reflns_theta_min     2.22
_diffrn_reflns_theta_max     25.04
_diffrn_reflns_theta_full     25.04
_diffrn_measured_fraction_theta_max     0.336
_diffrn_measured_fraction_theta_full     0.336
_diffrn_reflns_limit_h_min     -8
_diffrn_reflns_limit_h_max     8
_diffrn_reflns_limit_k_min     -8
_diffrn_reflns_limit_k_max     8
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     32
_diffrn_standards_number     3
_diffrn_standards_interval_count     100
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0.7
_reflns_number_total     302
_reflns_number_gt     295
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0166
_refine_ls_R_factor_gt     0.0157
_refine_ls_wR_factor_ref     0.0407
_refine_ls_goodness_of_fit_ref     1.241
_refine_ls_restrained_S_all     1.220
_refine_ls_number_reflns     302
_refine_ls_number_parameters     34
_refine_ls_number_restraints     9
_refine_ls_hydrogen_treatment     mixed
_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_shift/su_max     0.01
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.376
_refine_diff_density_min     -0.244
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 1983)'
_refine_ls_extinction_coef     0.0056(5)
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'
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