#------------------------------------------------------------------------------
#$Date: 2008-01-26 17:25:03 +0000 (Sat, 26 Jan 2008) $
#$Revision: 20 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003246.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_2003246
_journal_name_full     'Acta Crystallographica'
_journal_year          1995
_journal_volume    	C51
_journal_page_first    	356
_journal_page_last    	358
_publ_section_title
;
Cs~6~Cl~3~[Fe(CN)~6~].H~2~O: a Mixed-Anion Salt
;
_chemical_formula_moiety    	'(Cs+)6, (Cl-)3, Fe(C N)6 3-, H2 O'
_chemical_formula_sum    	'C6 H2 Cl3 Cs6 Fe N6 O'
_chemical_formula_weight    	1133.76
loop_
    _symmetry_equiv_pos_as_xyz
    '   +x,   +y,   +z'
    '1/2+x,1/2-y,1/2-z'
    '   -x,1/2+y,   -z'
    '1/2-x,   -y,1/2+z'
    '   -x,   -y,   -z'
    '1/2-x,1/2+y,1/2+z'
    '   +x,1/2-y,   +z'
    '1/2+x,   +y,1/2-z'
_symmetry_space_group_name_H-M    	'P n m a'
_cell_length_a    	18.560(3)
_cell_length_b    	13.335(4)
_cell_length_c    	9.677(3)
_cell_angle_alpha    	90
_cell_angle_beta    	90
_cell_angle_gamma    	90
_cell_volume    	2395.0(9)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	3.144
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'Mo K\a'
_diffrn_radiation_wavelength    	0.71069
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	30.9
_cell_measurement_theta_max    	39.2
_exptl_absorpt_coefficient_mu    	9.959
_cell_measurement_temperature    	295(1)
_exptl_crystal_description    	'needles'
_exptl_crystal_size_max    	0.30
_exptl_crystal_size_mid    	0.18
_exptl_crystal_size_min    	0.14
_exptl_crystal_colour    	'yellow'
_chemical_compound_source    	?
_diffrn_measurement_device    	'Rigaku AFC7S diffractometer'
_diffrn_measurement_method    	'\w-2\q scans'
_exptl_absorpt_correction_type    	refdelf
_exptl_absorpt_correction_T_min    	0.748
_exptl_absorpt_correction_T_max    	1.000
_diffrn_reflns_number    	3137
_reflns_number_total    	3137
_reflns_number_observed    	2431
_reflns_observed_criterion    	'[I>3\s(I)]'
_diffrn_reflns_av_R_equivalents    	0.00
_diffrn_reflns_theta_max    	27.50
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	24
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	17
_diffrn_reflns_limit_l_min    	-12
_diffrn_reflns_limit_l_max    	0
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	150
_diffrn_standards_decay_%    	-0.24
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.0243
_refine_ls_wR_factor_obs    	0.0276
_refine_ls_wR_factor_all    	?
_refine_ls_goodness_of_fit_obs    	2.188
_refine_ls_goodness_of_fit_all    	?
_refine_ls_number_reflns    	2431
_refine_ls_number_parameters    	116
_refine_ls_hydrogen_treatment    	?
_refine_ls_weighting_scheme    	sigma
_refine_ls_shift/esd_max    	0.0006
_refine_diff_density_max    	1.44
_refine_diff_density_min    	-0.83
_refine_ls_extinction_method    	none
_refine_ls_extinction_coef    	?
loop_
    _atom_type_symbol
    _atom_type_scat_source
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    C 'IntTabIV' 0.003 0.002
    N 'IntTabIV' 0.006 0.003
    Fe 'IntTabIV' 0.346 0.844
    Cs 'IntTabIV' -0.368 2.119
    Cl 'IntTabIV' 0.148 0.159
    O 'IntTabIV' 0.011 0.006
    H 'IntTabIV' 0.000 0.000
_refine_ls_abs_structure_details    	?
_refine_ls_abs_structure_Flack    	?
; MSC/AFC Diffractometer Control Software (Molecular Structure
  Corporation, 1993a)
;
; MSC/AFC Diffractometer Control Software (Molecular Structure
  Corporation, 1993a)
;
; TEXSAN (Molecular Structure Corporation, 1993b)
;
; TEXSAN (Molecular Structure Corporation, 1993b)
;
; TEXSAN (Molecular Structure Corporation, 1993b)
;
loop_
    _atom_site_label
    _atom_site_occupancy
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    Cs(1) 0.5 0.33360(3) 0.2500 -0.15765(6) 0.0373(2)
    Cs(2) 0.5 0.16600(3) 0.2500 -0.53558(6) 0.0336(1)
    Cs(3) 1.0 0.21132(2) 0.46254(3) 0.11326(4) 0.0358(1)
    Cs(4) 1.0 0.46585(2) 0.42461(3) 0.21140(4) 0.0374(1)
    Fe 0.5 0.05403(5) 0.2500 -0.1437(1) 0.0221(3)
    Cl(1) 0.5 0.3150(1) 0.2500 0.2023(3) 0.0445(7)
    Cl(2) 1.0 0.36862(8) 0.4991(1) -0.0741(2) 0.0355(4)
    N(1) 0.5 0.0000(4) 0.2500 -0.4460(7) 0.045(2)
    N(2) 0.5 0.0945(4) 0.2500 0.1673(8) 0.042(2)
    N(3) 1.0 0.1753(3) 0.4023(4) -0.2125(5) 0.044(2)
    N(4) 1.0 -0.0590(3) 0.4098(5) -0.0740(7) 0.060(2)
    C(1) 0.5 0.0212(4) 0.2500 -0.3336(9) 0.033(2)
    C(2) 0.5 0.0812(4) 0.2500 0.0491(8) 0.027(2)
    C(3) 1.0 0.1281(3) 0.3490(4) -0.1867(6) 0.028(1)
    C(4) 1.0 -0.0169(3) 0.3524(4) -0.0993(6) 0.030(1)
    O(1w) 0.5 0.3205(5) 0.1990(8) -0.486(1) 0.064(3)
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_22
    _atom_site_aniso_U_23
    _atom_site_aniso_U_33
    Cs(1) 0.0298(3) 0.0000 -0.0040(2) 0.0412(3) 0.0000 0.0410(3)
    Cs(2) 0.0259(3) 0.0000 -0.0003(2) 0.0414(3) 0.0000 0.0335(3)
    Cs(3) 0.0268(2) -0.0037(2) 0.0036(2) 0.0471(2) -0.0069(2) 0.0335(2)
    Cs(4) 0.0283(2) 0.0006(2) -0.0022(2) 0.0464(2) -0.0008(2) 0.0375(2)
    Fe 0.0143(5) 0.0000 0.0007(4) 0.0305(6) 0.0000 0.0217(5)
    Cl(1) 0.037(1) 0.0000 0.002(1) 0.053(1) 0.0000 0.044(1)
    Cl(2) 0.0310(7) 0.0002(7) -0.0007(6) 0.0410(8) 0.0022(7) 0.0346(8)
    N(1) 0.030(4) 0.0000 -0.002(3) 0.075(6) 0.0000 0.029(4)
    N(2) 0.043(5) 0.0000 -0.002(4) 0.051(5) 0.0000 0.031(4)
    N(3) 0.038(3) -0.015(3) 0.001(3) 0.055(4) 0.008(3) 0.039(3)
    N(4) 0.052(4) 0.018(4) 0.003(3) 0.065(4) 0.000(4) 0.062(4)
    C(1) 0.013(4) 0.0000 -0.002(3) 0.056(6) 0.0000 0.031(5)
    C(2) 0.020(4) 0.0000 -0.002(3) 0.035(4) 0.0000 0.027(4)
    C(3) 0.022(3) 0.001(2) -0.002(2) 0.037(3) -0.001(3) 0.026(3)
    C(4) 0.027(3) 0.006(3) 0.003(2) 0.035(3) 0.005(3) 0.029(3)