#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/07/8100719.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_8100719
loop_
_publ_author_name
'Guillaume, Bruno'
'Cendrowski-Guillaume, Sophie'
'Nierlich, Martine'
_publ_section_title
;
Crystal structure of tetra(aqua)(μ-2-mercaptoacetato-S,O,O)calcium, 
Ca(SCH₂COO)(H₂O)₄
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              441
_journal_page_last               442
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     'C2 H10 Ca O6 S'
_chemical_formula_sum            'C2 H10 Ca O6 S'
_chemical_formula_weight         202.24
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.5270(17)
_cell_length_b                   10.986(2)
_cell_length_c                   16.328(3)
_cell_measurement_temperature    123(2)
_cell_volume                     1529.6(5)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.756
_refine_diff_density_rms         0.056
_cod_original_formula_sum        'C2 H10 Ca1 O6 S1'
_cod_database_code               8100719
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca Ca 0.05574(4) 0.61299(3) 0.319132(18) 0.00837(11) Uani 1 8 c d . . .
S S 0.23243(5) 0.68634(3) 0.45994(2) 0.01180(12) Uani 1 8 c d . . .
O1 O 0.06157(12) 0.52457(10) 0.17841(6) 0.0123(3) Uani 1 8 c d . . .
O2 O -0.16227(12) 0.61224(9) 0.21220(6) 0.0107(2) Uani 1 8 c d . . .
O3 O 0.12104(12) 0.79233(9) 0.23633(6) 0.0122(2) Uani 1 8 c d . . .
H3A H 0.0530 0.8374 0.2112 0.028(6) Uiso 1 8 c d R . .
H3B H 0.2037 0.7801 0.2023 0.036(6) Uiso 1 8 c d R . .
O4 O -0.14669(12) 0.51921(10) 0.39792(7) 0.0159(3) Uani 1 8 c d . . .
H4A H -0.2385 0.5221 0.3775 0.034(6) Uiso 1 8 c d R . .
H4B H -0.1579 0.4634 0.4352 0.036(6) Uiso 1 8 c d R . .
O5 O -0.11456(12) 0.77911(9) 0.36418(6) 0.0115(2) Uani 1 8 c d . . .
H5A H -0.1530 0.7813 0.4125 0.030(6) Uiso 1 8 c d R . .
H5B H -0.0891 0.8580 0.3555 0.027(5) Uiso 1 8 c d R . .
O6 O 0.14687(13) 0.40138(9) 0.34103(7) 0.0132(3) Uani 1 8 c d . . .
H6A H 0.1645 0.3587 0.3883 0.050(7) Uiso 1 8 c d R . .
H6B H 0.2293 0.3763 0.3080 0.030(6) Uiso 1 8 c d R . .
C1 C -0.06664(18) 0.57715(13) 0.15871(10) 0.0096(3) Uani 1 8 c d . . .
C2 C 0.4032(2) 0.59552(15) 0.43191(9) 0.0142(3) Uani 1 8 c d . . .
H2B H 0.4030 0.5139 0.4581 0.027(5) Uiso 1 8 c d R . .
H2A H 0.4996 0.6289 0.4548 0.018(5) Uiso 1 8 c d R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca O4 2.3866(11) . ?
Ca O5 2.4456(11) . ?
Ca O3 2.4535(11) . ?
Ca O2 2.4583(12) 6_656 ?
Ca O6 2.4771(11) . ?
Ca O1 2.4951(12) . ?
Ca O2 2.5504(12) . ?
Ca C1 2.8470(17) . ?
Ca S 2.8645(6) . ?
S C2 1.8233(17) . ?
O1 C1 1.2776(19) . ?
O2 C1 1.2555(19) . ?
O2 Ca 2.4583(12) 6_556 ?
C1 C2 1.515(2) 6_556 ?
C2 C1 1.515(2) 6_656 ?
