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#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/13/8101398.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_8101398
loop_
_publ_author_name
'Euler, H.'
'Barbier, B.'
'Klumpp, S.'
'Kirfel, A.'
_publ_section_title
;
Crystal structure of Tutton's salts, Rb₂[MII(H₂O)₆](SO₄)
₂, MII = Mg, Mn, Fe, Co, Ni, Zn
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              473
_journal_page_last               476
_journal_volume                  215
_journal_year                    2000
_chemical_formula_structural     'Rb2[Zn(H2 O)6](S O4)2'
_chemical_formula_sum            'H12 O14 Rb2 S2 Zn'
_chemical_formula_weight         536.53
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.93(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.179(3)
_cell_length_b                   12.441(4)
_cell_length_c                   6.239(2)
_cell_measurement_temperature    293(2)
_cell_volume                     685.1(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.601
_refine_ls_R_factor_obs          0.0175
_refine_ls_wR_factor_obs         0.0393
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               8101398
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Zn Zn 0.0000 0.0000 0.0000 0.02421(11) Uani 1 d S .
S S 0.40384(6) 0.13932(5) 0.73183(10) 0.02412(14) Uani 1 d . .
O1 O 0.4133(2) 0.23204(14) 0.5901(3) 0.0366(4) Uani 1 d . .
O2 O 0.5434(2) 0.0759(2) 0.7757(3) 0.0423(5) Uani 1 d . .
O3 O 0.2758(2) 0.07141(14) 0.6116(3) 0.0312(4) Uani 1 d . .
O4 O 0.3780(2) 0.17714(14) 0.9429(3) 0.0346(4) Uani 1 d . .
O5 O 0.1653(2) 0.1129(2) 0.1625(3) 0.0311(4) Uani 1 d . .
O6 O -0.1700(2) 0.1114(2) 0.0251(3) 0.0312(4) Uani 1 d . .
O7 O -0.0007(2) -0.0662(2) 0.2989(3) 0.0296(4) Uani 1 d . .
Rb Rb 0.13028(3) 0.34998(2) 0.34784(4) 0.03528(10) Uani 1 d . .
H1 H 0.2058(35) 0.0973(25) 0.2789(56) 0.036(9) Uiso 1 d . .
H2 H 0.2311(42) 0.1260(27) 0.0920(63) 0.060(11) Uiso 1 d . .
H3 H -0.2473(38) 0.1039(25) -0.0411(52) 0.039(10) Uiso 1 d . .
H4 H -0.1508(37) 0.1729(28) -0.0019(54) 0.047(10) Uiso 1 d . .
H5 H -0.0764(45) -0.0651(30) 0.3333(62) 0.062(12) Uiso 1 d . .
H6 H 0.0214(35) -0.1295(27) 0.3280(53) 0.041(9) Uiso 1 d . .
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
Zn O7 2.040(2) 3 ?
Zn O7 2.040(2) . ?
Zn O5 2.112(2) . ?
Zn O5 2.112(2) 3 ?
Zn O6 2.124(2) 3 ?
Zn O6 2.124(2) . ?
S O2 1.465(2) . ?
S O1 1.471(2) . ?
S O3 1.474(2) . ?
S O4 1.478(2) . ?
S Rb 3.5792(12) 4_665 ?
S Rb 3.6357(13) 2_546 ?
S Rb 3.837(2) 4_666 ?
S Rb 3.9511(13) . ?
O1 H6 1.85(3) 2_556 ?
O1 O7 2.669(3) 2_556 ?
O1 Rb 2.991(2) 4_665 ?
O1 Rb 3.005(2) . ?
O2 H3 1.98(3) 1_656 ?
O2 O6 2.700(3) 1_656 ?
O2 Rb 3.128(2) 4_665 ?
O2 Rb 3.219(2) 2_546 ?
O2 Rb 3.559(2) 4_666 ?
O2 Rb 5.251(2) . ?
O3 H5 1.95(4) 3_556 ?
O3 H1 2.02(3) . ?
O3 O7 2.732(3) 3_556 ?
O3 O5 2.754(3) . ?
O3 Rb 2.877(2) 2_546 ?
O3 H5 3.64(4) . ?
O3 Rb 3.911(2) . ?
O4 H4 1.93(3) 4_666 ?
O4 H2 1.94(4) 1_556 ?
O4 O6 2.739(3) 4_666 ?
O4 O5 2.792(3) 1_556 ?
O4 Rb 2.941(2) 4_666 ?
O4 Rb 4.352(2) . ?
O5 H1 0.75(3) . ?
O5 H2 0.85(4) . ?
O5 O7 2.919(3) 3 ?
O5 O7 2.953(3) . ?
O5 O6 2.959(3) . ?
O5 O6 3.031(3) 3 ?
O5 Rb 3.216(2) . ?
O5 H1 0.75(3) . ?
O5 H2 0.85(4) . ?
O6 O7 2.932(3) 3 ?
O6 O7 2.959(3) . ?
O6 Rb 3.110(2) 4_565 ?
O6 Rb 4.174(2) . ?
O6 H3 0.72(3) . ?
O6 H4 0.81(3) . ?
O7 H5 0.78(4) . ?
O7 H6 0.82(3) . ?
Rb O3 2.877(2) 2_556 ?
Rb O4 2.941(2) 4_564 ?
Rb O1 2.991(2) 4_565 ?
Rb O6 3.110(2) 4_665 ?
Rb O2 3.128(2) 4_565 ?
Rb O2 3.219(2) 2_556 ?
Rb O2 3.559(2) 4_564 ?
Rb S 3.5792(12) 4_565 ?
Rb S 3.6357(13) 2_556 ?
Rb S 3.837(2) 4_564 ?
Rb H1 3.27(3) . ?
