#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003161.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_2003161
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     1998
_journal_volume     B54
_journal_page_first     613
_journal_page_last     625
_chemical_formula_moiety     'Cs1,Cr1 N6 H18,2(Cl1 O4),2Cl'
_chemical_formula_sum     'Cl4 Cr1 Cs1 H18 N6 O8'
_chemical_formula_iupac     'Cs[Cr(N H3)6],2(Cl O4),2Cl'
_chemical_formula_weight     556.91
_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     7.3230(10)
_cell_length_b     7.3230(10)
_cell_length_c     27.599(8)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     120.00
_cell_volume     1281.7(4)
_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     Plate
_exptl_crystal_colour     Yellow
_exptl_crystal_size_max     0.21
_exptl_crystal_size_mid     0.14
_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     813
_exptl_absorpt_coefficient_mu     3.431
_exptl_absorpt_correction_type     Gaussian
_exptl_absorpt_correction_T_min     0.6783
_exptl_absorpt_correction_T_max     0.8243
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     none
_diffrn_measurement_device_type     'Huber 512'
_diffrn_measurement_method     '\w/2\q'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     5020
_diffrn_reflns_av_R_equivalents     0.0261
_diffrn_reflns_av_sigmaI/netI     0.0103
_diffrn_reflns_theta_min     2.21
_diffrn_reflns_theta_max     30.06
_diffrn_reflns_theta_full     30.06
_diffrn_measured_fraction_theta_max     0.335
_diffrn_measured_fraction_theta_full     0.335
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -10
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_l_min     -38
_diffrn_reflns_limit_l_max     38
_diffrn_standards_number     3
_diffrn_standards_interval_count     100
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0.2
_reflns_number_total     515
_reflns_number_gt     498
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0249
_refine_ls_R_factor_gt     0.0236
_refine_ls_wR_factor_ref     0.0670
_refine_ls_goodness_of_fit_ref     1.177
_refine_ls_restrained_S_all     1.162
_refine_ls_number_reflns     515
_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^)+(0.0409P)^2^+1.5648P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_shift/su_max     0.002
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.602
_refine_diff_density_min     -0.666
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 1983)'
_refine_ls_extinction_coef     0.0064(6)
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'
    'Cr' 'Cr' 0.3209 0.6236
                         '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
    Cr 0.0000 0.0000 0.0000 0.0194(2) Uani d S 1 . . Cr
    N 0.1334(2) -0.1334(2) -0.04299(10) 0.0551(9) Uani d SD 1 . . N
    Cl 0.0000 0.0000 0.18894(4) 0.0290(3) Uani d S 1 . . Cl
    O(1) 0.0000 0.0000 0.13676(17) 0.0716(17) Uani d S 1 . . O
    O(2) 0.10592(19) -0.10592(19) 0.20676(10) 0.0547(6) Uani d S 1 . . O
    Cl(1) 0.0000 0.0000 0.37101(4) 0.0343(3) Uani d S 1 . . Cl
    Cs 0.0000 0.0000 0.5000 0.03353(19) Uani d S 1 . . Cs
    H(1) 0.193(2) -0.193(2) -0.0289(16) 0.081(15) Uiso d SPD 0.50 . . H
    H(2) 0.232(3) -0.059(5) -0.0624(6) 0.081(15) Uiso d PD 0.50 . . H
    H(1') 0.131(5) -0.131(5) -0.0736(7) 0.081(15) Uiso d SPD 0.50 . . H
    H(2') 0.263(3) -0.090(4) -0.0396(18) 0.081(15) 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
    Cr 0.0213(3) 0.0213(3) 0.0154(4) 0.01067(14) 0.000 0.000
    N 0.088(2) 0.088(2) 0.0283(11) 0.073(2) 0.0040(5) -0.0040(5)
    Cl 0.0314(3) 0.0314(3) 0.0242(4) 0.01569(17) 0.000 0.000
    O(1) 0.095(3) 0.095(3) 0.0245(18) 0.0476(14) 0.000 0.000
    O(2) 0.0624(13) 0.0624(13) 0.0608(14) 0.0474(14) -0.0016(5) 0.0016(5)
    Cl1 0.0356(4) 0.0356(4) 0.0316(5) 0.01779(18) 0.000 0.000
    Cs 0.0340(2) 0.0340(2) 0.0326(3) 0.01699(10) 0.000 0.000