#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006259.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2006259
loop_
_publ_author_name
'Sobolev, A. N.'
'Figgis, B. N.'
_publ_section_title
;
 Hexaamminecobalt(III) Thiosulfate Chloride Monohydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              661
_journal_page_last               663
_journal_volume                  53
_journal_year                    1997
_chemical_formula_analytical     'H20 Cl Co N6 O4 S2'
_chemical_formula_iupac          '[Co (N H3)6] (S2 O3) Cl , H2 O'
_chemical_formula_moiety         'Co(N H3)6 , S2 O3 , Cl, H2 O'
_chemical_formula_structural     'Co(N H3)6 , S2 O3 , Cl, H2 O'
_chemical_formula_sum            'Cl Co H20 N6 O4 S2'
_chemical_formula_weight         326.72
_chemical_name_common
'hexaamminecobalt(III) thiosulfate monohydrate'
_chemical_name_systematic
;
hexaamminecobalt(III) thiosulfate chloride monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-93
_cell_angle_alpha                90.00
_cell_angle_beta                 90.57(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0940(10)
_cell_length_b                   13.770(3)
_cell_length_c                   12.648(2)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.3
_cell_measurement_theta_min      14.7
_cell_volume                     1235.5(4)
_computing_cell_refinement       'P3/P4-PC Software'
_computing_data_collection       'P3/P4-PC Software (Siemens, 1991)'
_computing_data_reduction        'PROFIT (Streltsov & Zavodnik, 1989)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1984)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P3/P3'
_diffrn_measurement_method       2\q/\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2199
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.947
_exptl_absorpt_correction_T_max  0.9654
_exptl_absorpt_correction_T_min  0.9629
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            Dark-red
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.596
_refine_ls_extinction_coef       0.0085(9)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.078
_refine_ls_goodness_of_fit_obs   1.102
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2199
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.077
_refine_ls_restrained_S_obs      1.101
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_obs          0.0322
_refine_ls_shift/esd_max         -0.010
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w = 1/[\s^2^(Fo^2^)+(0.0451P)^2^+0.1391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.0816
_refine_ls_wR_factor_obs         0.0736
_reflns_number_observed          1759
_reflns_number_total             2199
_reflns_observed_criterion       >2sigma(I)
_[local]_cod_data_source_file    ta1152.cif
_[local]_cod_data_source_block   ssco
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_[local]_cod_chemical_formula_sum_orig 'H20 Cl Co N6 O4 S2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Gaussian'
changed to 'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2006259
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Co1 0.0209(3) 0.0239(3) 0.0170(3) -0.0008(2) 0.0010(2) 0.0006(2)
N1 0.028(2) 0.034(2) 0.026(2) -0.0007(15) 0.0015(13) 0.0045(13)
N2 0.027(2) 0.037(2) 0.026(2) -0.0051(14) -0.0015(13) -0.0031(14)
N3 0.028(2) 0.034(2) 0.024(2) 0.0030(14) 0.0030(13) -0.0005(14)
Co2 0.0256(3) 0.0200(3) 0.0174(3) -0.0020(2) 0.0022(2) -0.0008(2)
N4 0.049(2) 0.036(2) 0.0213(14) -0.001(2) 0.0008(14) -0.0026(14)
N5 0.030(2) 0.030(2) 0.037(2) 0.0011(13) 0.0006(15) -0.0011(14)
N6 0.032(2) 0.028(2) 0.039(2) -0.0042(14) 0.0084(14) -0.002(2)
S1 0.0282(4) 0.0212(4) 0.0287(4) -0.0015(3) 0.0043(3) -0.0037(3)
S2 0.0746(8) 0.0466(6) 0.0320(5) -0.0098(5) 0.0161(5) 0.0006(4)
O1 0.054(2) 0.0252(13) 0.056(2) -0.0047(12) 0.0108(13) -0.0032(11)
O2 0.057(2) 0.040(2) 0.0422(15) 0.0078(13) -0.0197(13) -0.0087(12)
O3 0.0322(14) 0.0404(15) 0.068(2) -0.0030(12) 0.0180(12) -0.0131(13)
Cl 0.0375(5) 0.0602(6) 0.0250(4) -0.0033(4) 0.0001(3) -0.0011(4)
O1W 0.071(2) 0.057(2) 0.064(2) 0.005(2) 0.006(2) 0.008(2)
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_type_symbol
Co1 0.0000 0.5000 0.0000 0.0206(2) Uani d S 1 Co
N1 0.0142(5) 0.3987(2) 0.1081(2) 0.0292(6) Uani d . 1 N
H11 0.024(5) 0.424(3) 0.166(3) 0.038(11) Uiso d . 1 H
H12 0.103(6) 0.366(3) 0.099(3) 0.038(12) Uiso d . 1 H
H13 -0.084(6) 0.356(3) 0.107(3) 0.056(13) Uiso d . 1 H
N2 0.2044(4) 0.5694(3) 0.0736(2) 0.0303(7) Uani d . 1 N
H21 0.289(7) 0.533(3) 0.095(3) 0.055(14) Uiso d . 1 H
H22 0.272(7) 0.606(4) 0.033(4) 0.075(16) Uiso d . 1 H
H23 0.172(7) 0.602(4) 0.124(4) 0.072(16) Uiso d . 1 H
N3 -0.1907(4) 0.5651(2) 0.0865(2) 0.0287(6) Uani d . 1 N
H31 -0.240(6) 0.610(4) 0.051(4) 0.064(15) Uiso d . 1 H
H32 -0.149(5) 0.582(3) 0.145(3) 0.031(10) Uiso d . 1 H
H33 -0.271(6) 0.522(3) 0.103(3) 0.040(11) Uiso d . 1 H
Co2 0.5000 0.0000 0.0000 0.0210(2) Uani d S 1 Co
N4 0.5244(5) 0.0364(3) 0.1492(2) 0.0356(7) Uani d . 1 N
H41 0.508(6) -0.015(3) 0.188(3) 0.059(14) Uiso d . 1 H
H42 0.637(8) 0.058(3) 0.164(4) 0.070(16) Uiso d . 1 H
H43 0.470(7) 0.088(4) 0.168(3) 0.065(16) Uiso d . 1 H
N5 0.2904(5) 0.0912(2) -0.0169(3) 0.0323(7) Uani d . 1 N
H51 0.213(7) 0.090(4) 0.025(4) 0.076(19) Uiso d . 1 H
H52 0.328(7) 0.154(4) -0.003(4) 0.082(17) Uiso d . 1 H
H53 0.243(7) 0.086(4) -0.072(4) 0.077(19) Uiso d . 1 H
N6 0.6785(5) 0.1023(3) -0.0390(3) 0.0328(7) Uani d . 1 N
H61 0.702(6) 0.146(3) 0.008(4) 0.059(14) Uiso d . 1 H
H62 0.630(8) 0.146(4) -0.086(5) 0.10(2) Uiso d . 1 H
H63 0.764(6) 0.074(3) -0.058(3) 0.053(14) Uiso d . 1 H
S1 0.50280(11) 0.31455(5) 0.13779(6) 0.0260(2) Uani d . 1 S
S2 0.4225(2) 0.25930(8) 0.27482(7) 0.0510(3) Uani d . 1 S
O1 0.5134(4) 0.4209(2) 0.1455(2) 0.0450(6) Uani d . 1 O
O2 0.3641(4) 0.2884(2) 0.0562(2) 0.0464(7) Uani d . 1 O
O3 0.6871(3) 0.2735(2) 0.1108(2) 0.0467(7) Uani d . 1 O
Cl -0.00444(12) 0.03708(7) 0.17484(6) 0.0409(3) Uani d . 1 Cl
O1W -0.0568(5) 0.2528(2) 0.3217(3) 0.0640(8) Uani d D 1 O
H1W 0.056(3) 0.258(4) 0.298(4) 0.096 Uiso d D 1 H
H2W -0.139(6) 0.224(4) 0.282(4) 0.096 Uiso d D 1 H
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'
S S 0.1246 0.1234 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Co1 N1 3_565 . 180.0 ?
N1 Co1 N2 . . 89.00(10) yes
N1 Co1 N2 . 3_565 91.00(10) yes
N1 Co1 N2 3_565 . 91.00(10) ?
N1 Co1 N2 3_565 3_565 89.00(10) ?
N1 Co1 N3 . . 88.1(2) yes
N1 Co1 N3 . 3_565 91.9(2) yes
N1 Co1 N3 3_565 . 91.9(2) ?
N1 Co1 N3 3_565 3_565 88.1(2) ?
N2 Co1 N2 3_565 . 180.0 ?
N2 Co1 N3 . . 91.30(10) yes
N2 Co1 N3 . 3_565 88.70(10) yes
N2 Co1 N3 3_565 . 88.70(10) ?
N2 Co1 N3 3_565 3_565 91.30(10) ?
N3 Co1 N3 3_565 . 180.0 ?
N4 Co2 N4 3_655 . 180.0 ?
N4 Co2 N6 . . 90.4(2) yes
N4 Co2 N6 . 3_655 89.6(2) yes
N4 Co2 N6 3_655 . 89.6(2) ?
N4 Co2 N6 3_655 3_655 90.4(2) ?
N5 Co2 N5 3_655 . 180.0 ?
N5 Co2 N4 . . 90.0(2) yes
N5 Co2 N4 . 3_655 90.0(2) yes
N5 Co2 N4 3_655 . 90.0(2) ?
N5 Co2 N4 3_655 3_655 90.0(2) ?
N5 Co2 N6 . . 90.2(2) yes
N5 Co2 N6 . 3_655 89.8(2) yes
N5 Co2 N6 3_655 . 89.8(2) ?
N5 Co2 N6 3_655 3_655 90.2(2) ?
N6 Co2 N6 3_655 . 180.0 ?
O2 S1 O3 . . 109.6(2) ?
O2 S1 O1 . . 109.0(2) ?
O3 S1 O1 . . 110.7(2) ?
O2 S1 S2 . . 109.00(10) ?
O3 S1 S2 . . 108.70(10) ?
O1 S1 S2 . . 109.80(10) ?
Co1 N1 H11 . . 109.(3) ?
Co1 N1 H12 . . 110.(3) ?
Co1 N1 H13 . . 114.(3) ?
H11 N1 H12 . . 109.(4) ?
H11 N1 H13 . . 110.(4) ?
H12 N1 H13 . . 104.(4) ?
Co1 N2 H21 . . 113.(3) ?
Co1 N2 H22 . . 114.(3) ?
Co1 N2 H23 . . 115.(3) ?
H21 N2 H22 . . 99.(4) ?
H21 N2 H23 . . 106.(4) ?
H22 N2 H23 . . 108.(5) ?
Co1 N3 H31 . . 109.(3) ?
Co1 N3 H32 . . 112.(2) ?
Co1 N3 H33 . . 107.(3) ?
H31 N3 H32 . . 115.(4) ?
H31 N3 H33 . . 112.(4) ?
H32 N3 H33 . . 102.(3) ?
Co2 N4 H41 . . 109.(3) ?
Co2 N4 H42 . . 112.(3) ?
Co2 N4 H43 . . 116.(3) ?
H41 N4 H42 . . 106.(4) ?
H41 N4 H43 . . 118.(4) ?
H42 N4 H43 . . 95.(4) ?
Co2 N5 H51 . . 117.(4) ?
Co2 N5 H52 . . 111.(3) ?
Co2 N5 H53 . . 111.(4) ?
H51 N5 H52 . . 95.(5) ?
H51 N5 H53 . . 108.(5) ?
H52 N5 H53 . . 112.(5) ?
Co2 N6 H61 . . 117.(3) ?
Co2 N6 H62 . . 113.(3) ?
Co2 N6 H63 . . 103.(3) ?
H61 N6 H62 . . 93.(4) ?
H61 N6 H63 . . 115.(4) ?
H62 N6 H63 . . 116.(5) ?
H1W O1W H2W . . 118.(5) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 N1 3_565 1.955(3) ?
Co1 N1 . 1.955(3) yes
Co1 N2 3_565 1.964(3) ?
Co1 N2 . 1.964(3) yes
Co1 N3 3_565 1.965(3) ?
Co1 N3 . 1.965(3) yes
Co2 N4 3_655 1.958(3) ?
Co2 N4 . 1.958(3) yes
Co2 N5 3_655 1.957(3) ?
Co2 N5 . 1.957(3) yes
Co2 N6 3_655 1.961(3) ?
Co2 N6 . 1.961(3) yes
S1 O2 . 1.464(2) yes
S1 O3 . 1.468(2) yes
S1 O1 . 1.470(2) yes
S1 S2 . 1.9820(10) yes
N1 H11 . 0.82(4) ?
N1 H12 . 0.78(4) ?
N1 H13 . 0.91(5) ?
N2 H21 . 0.82(5) ?
N2 H22 . 0.87(5) ?
N2 H23 . 0.82(5) ?
N3 H31 . 0.84(5) ?
N3 H32 . 0.82(4) ?
N3 H33 . 0.85(4) ?
N4 H41 . 0.88(5) ?
N4 H42 . 0.87(5) ?
N4 H43 . 0.84(5) ?
N5 H51 . 0.76(5) ?
N5 H52 . 0.92(5) ?
N5 H53 . 0.77(5) ?
N6 H61 . 0.86(5) ?
N6 H62 . 0.91(6) ?
N6 H63 . 0.76(5) ?
O1W H1W . 0.8600(10) ?
O1W H2W . 0.8600(10) ?