#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003159.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_2003159
_journal_name_full               'Acta Crystallographica, Section B'
_journal_volume                  54
_journal_year     1998
_journal_page_first     613
_journal_page_last     625
_chemical_formula_moiety     'Cs1,N6 H18 Ru1,2(Cl1 O4),2Cl'
_chemical_formula_sum            'Cl4 Cs H18 N6 O8 Ru'
_[local]_cod_chemical_formula_sum_orig 'Cl4 Cs1 H18 N6 O8 Ru1'
_chemical_formula_iupac     'Cs[Ru(N H3)6],2(Cl O4),2Cl'
_chemical_formula_weight     605.98
_symmetry_cell_setting     Trigonal
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_[local]_cod_cif_authors_sg_H-M  R-3m
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     7.3110(10)
_cell_length_b     7.3110(10)
_cell_length_c     27.513(4)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     120.00
_cell_volume     1273.6(3)
_cell_formula_units_Z     3
_cell_measurement_reflns_used     18
_cell_measurement_theta_min     16.1
_cell_measurement_theta_max     19.7
_cell_measurement_temperature     293(2)
_exptl_crystal_description     'Trigonal antiprism'
_exptl_crystal_colour     Brown
_exptl_crystal_size_max     0.26
_exptl_crystal_size_mid     0.24
_exptl_crystal_size_min     0.22
_exptl_crystal_density_diffrn     2.370
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     873
_exptl_absorpt_coefficient_mu     3.703
_exptl_absorpt_correction_type     Gaussian
_exptl_absorpt_correction_T_min     0.4300
_exptl_absorpt_correction_T_max     0.4840
_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     none
_diffrn_measurement_device_type     'Siemens P3/P4'
_diffrn_measurement_method     '\w/2\q'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     1525
_diffrn_reflns_av_R_equivalents     0.0163
_diffrn_reflns_av_sigmaI/netI     0.0090
_diffrn_reflns_theta_min     2.22
_diffrn_reflns_theta_max     24.99
_diffrn_reflns_theta_full     24.99
_diffrn_measured_fraction_theta_max     0.334
_diffrn_measured_fraction_theta_full     0.334
_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_%     .1
_reflns_number_total     319
_reflns_number_gt     306
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0169
_refine_ls_R_factor_gt     0.0160
_refine_ls_wR_factor_ref     0.0419
_refine_ls_goodness_of_fit_ref     1.148
_refine_ls_restrained_S_all     1.125
_refine_ls_number_reflns     319
_refine_ls_number_parameters     38
_refine_ls_number_restraints     12
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme
         'calc w=1/[\s^2^(Fo^2^)+(0.0245P)^2^+2.7794P] 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     0.491
_refine_diff_density_min     -0.395
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 1983)'
_refine_ls_extinction_coef     0.0042(3)
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'
    'Cs' 'Cs' -0.3680 2.1192
                         '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 0.0175(2) Uani d S 1 . . Ru
    N 0.1344(2) -0.1344(2) -0.04387(10) 0.0568(10) Uani d SD 1 . . N
    Cl 0.0000 0.0000 0.18858(4) 0.0267(3) Uani d S 1 . . Cl
    O(1) 0.0000 0.0000 0.13681(16) 0.0713(17) Uani d S 1 . . O
    O(2) 0.1054(2) -0.1054(2) 0.20653(9) 0.0544(7) Uani d S 1 . . O
    Cl(1) 0.0000 0.0000 0.37086(5) 0.0362(3) Uani d S 1 . . Cl
    Cs 0.0000 0.0000 0.5000 0.0310(2) Uani d S 1 . . Cs
    H(1) 0.189(2) -0.189(2) -0.0284(15) 0.073(13) Uiso d SPD 0.50 . . H
    H(2) 0.225(3) -0.046(5) -0.0614(5) 0.073(13) Uiso d PD 0.50 . . H
    H(1') 0.128(5) -0.128(5) -0.0733(7) 0.073(13) Uiso d SPD 0.50 . . H
    H(2') 0.259(3) -0.080(4) -0.0366(14) 0.073(13) Uiso d PD 0.50 . . H
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 0.0191(2) 0.0191(2) 0.0142(3) 0.00957(12) 0.000 0.000
    N 0.093(2) 0.093(2) 0.0268(13) 0.079(3) 0.0030(6) -0.0030(6)
    Cl 0.0288(4) 0.0288(4) 0.0225(6) 0.0144(2) 0.000 0.000
    O(1) 0.097(3) 0.097(3) 0.020(2) 0.0483(14) 0.000 0.000
    O(2) 0.0617(13) 0.0617(13) 0.0616(15) 0.0472(15) -0.0018(6) 0.0018(6)
    Cl(1) 0.0378(5) 0.0378(5) 0.0332(7) 0.0189(2) 0.000 0.000
    Cs 0.0308(2) 0.0308(2) 0.0314(3) 0.01542(12) 0.000 0.000
_cod_database_code 2003159