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#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2001995.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_2001995
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 363
_journal_page_last 365
_chemical_name_common 'sodium thiosulphate 2/3-hydrate'
_chemical_formula_sum 'H1 Na2 O4 S2'
_chemical_formula_structural 'Na2 S2 O3  (H2 O) 2/3'
_chemical_formula_weight 170.11
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
_cell_length_a 27.558(5)
_cell_length_b 5.550(2)
_cell_length_c 20.855(3)
_cell_angle_alpha 90.00
_cell_angle_beta 108.790(10)
_cell_angle_gamma 90.00
_cell_volume 3019.7(13)
_cell_formula_units_Z 24
_cell_measurement_reflns_used 24
_cell_measurement_theta_min 4.5
_cell_measurement_theta_max 17.8
_cell_measurement_temperature 143.0(10)
_exptl_crystal_description 'plate'
_exptl_crystal_colour 'colourless'
_exptl_crystal_size_max 0.50
_exptl_crystal_size_mid 0.13
_exptl_crystal_size_min 0.05
_exptl_crystal_density_diffrn 2.245
_exptl_crystal_F_000 1984
_exptl_absorpt_coefficient_mu 10.626
_exptl_absorpt_correction_type refdelf_(Walker_&_Stuart,_1983)
_exptl_absorpt_correction_T_min 0.218
_exptl_absorpt_correction_T_max 1.000
_diffrn_ambient_temperature 143.0(10)
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54178
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device 'Syntex P21'
_diffrn_measurement_method \w-\q
_diffrn_reflns_number 4006
_diffrn_reflns_av_R_equivalents 0.0268
_diffrn_reflns_av_sigmaI/netI 0.0289
_diffrn_reflns_theta_min 3.39
_diffrn_reflns_theta_max 56.67
_diffrn_reflns_limit_h_min -29
_diffrn_reflns_limit_h_max 29
_diffrn_reflns_limit_k_min -6
_diffrn_reflns_limit_k_max 5
_diffrn_reflns_limit_l_min -22
_diffrn_reflns_limit_l_max 22
_diffrn_standards_number 3
_diffrn_standards_interval_count 100
_diffrn_standards_decay_% 2
_reflns_number_total 2003
_reflns_number_observed 1791
_reflns_observed_criterion >2\s(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_R_factor_all 0.0323
_refine_ls_R_factor_obs 0.0262
_refine_ls_wR_factor_all 0.0967
_refine_ls_wR_factor_obs 0.0699
_refine_ls_goodness_of_fit_all 1.081
_refine_ls_goodness_of_fit_obs 1.114
_refine_ls_restrained_S_all 1.446
_refine_ls_restrained_S_obs 1.114
_refine_ls_number_reflns 2001
_refine_ls_number_parameters 238
_refine_ls_number_restraints 4
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(F~o~^2^)+(0.0438P)^2^+3.4506P]
 where P=(F~o~^2^+2F~c~^2^)/3
;
_refine_ls_shift/esd_max  0.000
_refine_ls_shift/esd_mean 0.000
_refine_diff_density_max 0.481
_refine_diff_density_min -0.293
_refine_ls_extinction_method 'SHELXL92   (Sheldrick, 1992)'
_refine_ls_extinction_coef 0.00028(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'O' 'O' 0.0492 0.0322
 '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'
'S' 'S' 0.3331 0.5567
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Na' 'Na+' 0.1290 0.1240
 '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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Na1 0.0000 0.5000 0.0000 0.0135(9) Uani d S 1 . Na+
Na2 0.32160(4) 0.5131(2) 0.09582(6) 0.0089(6) Uani d . 1 . Na+
Na3 0.17798(4) 0.5214(2) 0.00112(6) 0.0101(6) Uani d . 1 . Na+
Na4 0.22587(4) 0.4637(2) 0.17752(6) 0.0106(6) Uani d . 1 . Na+
Na5 0.02313(4) -0.0277(2) 0.13187(6) 0.0116(6) Uani d . 1 . Na+
Na6 0.10950(4) 0.0306(2) 0.03791(6) 0.0111(6) Uani d . 1 . Na+
Na7 0.47897(9) -0.0849(5) 0.24839(12) 0.0171(13) Uani d P 0.50 . Na+
S1 0.43057(3) 0.13967(15) 0.10069(3) 0.0080(4) Uani d . 1 . S
S2 0.42611(3) -0.21709(14) 0.09170(4) 0.0107(4) Uani d . 1 . S
S3 0.23670(3) 0.02494(13) 0.08171(3) 0.0053(4) Uani d . 1 . S
S4 0.22143(3) -0.03692(14) 0.16767(4) 0.0096(4) Uani d . 1 . S
S5 0.10020(3) 0.49282(13) 0.11585(4) 0.0058(4) Uani d . 1 . S
S6 0.12770(3) 0.51435(14) 0.21695(4) 0.0142(5) Uani d . 1 . S
O1 0.37844(8) 0.2337(4) 0.08301(14) 0.0276(12) Uani d . 1 . O
O2 0.45515(7) 0.2409(4) 0.05329(9) 0.0097(11) Uani d . 1 . O
O3 0.46191(9) 0.2057(4) 0.16985(10) 0.0214(14) Uani d . 1 . O
O4 0.19106(7) -0.0507(4) 0.02523(10) 0.0103(11) Uani d . 1 . O
O5 0.24484(7) 0.2865(4) 0.07667(9) 0.0074(11) Uani d . 1 . O
O6 0.28173(7) -0.1107(4) 0.07993(10) 0.0109(11) Uani d . 1 . O
O7 0.06323(7) 0.2927(4) 0.09648(9) 0.0076(11) Uani d . 1 . O
O8 0.07409(7) 0.7198(4) 0.08794(10) 0.0092(10) Uani d . 1 . O
O9 0.14262(7) 0.4458(4) 0.08902(10) 0.0096(10) Uani d . 1 . O
O10 0.32138(9) 0.5067(4) 0.20806(11) 0.0123(13) Uani d D 1 . O
H10A 0.3282(13) 0.637(4)   0.2299(16) 0.021(7) Uiso d D 1 . H
H10B 0.3344(12) 0.393(5)   0.2348(15) 0.021(7) Uiso d D 1 . H
O11 0.4534(3) 0.6422(14) 0.2584(4) 0.014(3) Uani d PD 0.50 . O
O11' 0.4437(3) 0.5309(14) 0.2565(4) 0.014(3) Uani d PD 0.50 . O
H11A 0.447(2)   0.519(11)   0.2177(15) 0.100(16) Uiso d D 1 . H
H11B 0.4304(17) 0.741(8)   0.259(3)   0.100(16) Uiso d D 1 . H