#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003108.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_2003108
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     1998
_journal_volume     B54
_journal_page_first     626
_journal_page_last     634
_chemical_formula_moiety     'Cs2 Cl4 Hg1'
_chemical_formula_sum     'Cs2 Cl4 Hg1'
_chemical_formula_weight     608.2
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_space_group_name_Hall     '-P 2ac 2n'
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,-y,-z'
    '1/2+x,y,1/2-z'
    '-1/2-x,-y,-1/2+z'
    'x,1/2-y,z'
    '-x,-1/2+y,-z'
    '1/2-x,1/2+y,1/2+z'
    '-1/2+x,-1/2-y,-1/2-z'
_cell_length_a     9.8136(9)
_cell_length_b     7.6018(6)
_cell_length_c     13.4201(9)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     1001.15(X)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     19.25
_cell_measurement_theta_max     21.9
_cell_measurement_temperature     295
_exptl_crystal_description     bar
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.3
_exptl_crystal_size_mid     0.2
_exptl_crystal_size_min     0.1
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     4.04
_exptl_crystal_density_meas     ?
_exptl_absorpt_coefficient_mu     23.522
_exptl_absorpt_correction_type     '\y scans (Herrendorf, 1992)'
_exptl_absorpt_correction_T_min     0.1324
_exptl_absorpt_correction_T_max     0.2520
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device     'Nonius-Mach 3-CAD4'
_diffrn_measurement_method     '\w-2\q'
_diffrn_reflns_number     7455
_diffrn_reflns_av_R_equivalents     0.0176
_diffrn_reflns_theta_max     30
_diffrn_reflns_limit_h_min     -13
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     -10
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     18
_diffrn_standards_number     3
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     60
_diffrn_standards_decay_%     1.42
_reflns_number_total     1565
_reflns_number_observed     1046
_reflns_observed_criterion     I>3\s(I)
_refine_ls_structure_factor_coef     F
_refine_ls_R_factor_obs     0.032
_refine_ls_wR_factor_obs     0.031
_refine_ls_goodness_of_fit_obs     1.93
_refine_ls_number_reflns     1046
_refine_ls_number_parameters     41
_refine_ls_hydrogen_treatment     ?
_refine_ls_weighting_scheme     1/\s^2^
_refine_ls_shift/esd_max     0.0004
_refine_diff_density_max     0.82
_refine_diff_density_min     ?
_refine_ls_extinction_method     'isotropic (type I; Becker & Coppens, 1974)'
_refine_ls_extinction_coef     0.019(4)
_atom_type_scat_source     IntTabC
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    Cs(1) 0.622390(10)
                     0.25 0.59422(11) 0.0832(5)
    Cs(2) -0.01443(9) 0.25 0.32028(6) 0.0491(3)
    Hg 0.21516(5) 0.25 0.57634(4) 0.0444(2)
    Cl(1) -0.0290(5) 0.25 0.5850(4) 0.100(2)
    Cl(2) 0.3233(4) 0.25 0.4101(3) 0.0812(19)
    Cl(3) 0.31712(6) -0.0072(5) 0.65830(3) 0.1077(17)
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
    Cs(1) 0.0373(5) 0.0761(8) 0.1361(11) ? 0.0056(6) ?
    Cs(2) 0.0358(5) 0.0701(6) 0.0413(4) ? -0.0013(4) ?
    Hg 0.0383(3) 0.0517(3) 0.0433(3) ? 0.0021(2) ?
    Cl(1) 0.035(2) 0.180(6) 0.085(3) ? 0.011(2) ?
    Cl(2) 0.045(2) 0.155(5) 0.044(4) ? 0.0105(16) ?
    Cl(3) 0.069(2) 0.078(4) 0.176(4) -0.0164(18) -0.040(2) 0.072(3)