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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/8/10/12/8101204.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_8101204
loop_
_publ_author_name
'Zheng, Yue-Qing'
'Lin, Jian-Li'
'Sun, Jie'
'Zhang, Hong-Liang'
_publ_section_title
;
Crystal structure of tetraaquaglutaratomanganese(II), Mn(C₅H₆O₄)
(H₂O)₄
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              163
_journal_page_last               164
_journal_volume                  215
_journal_year                    2000
_chemical_formula_structural     'Mn (H2 O)4 (C5 H6 O4)'
_chemical_formula_sum            'C5 H14 Mn O8'
_chemical_formula_weight         257.10
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.03(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.196(3)
_cell_length_b                   7.1390(14)
_cell_length_c                   21.793(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1963.0(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.740
_refine_ls_R_factor_obs          0.0292
_refine_ls_wR_factor_obs         0.0753
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8101204
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'
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_assembly
_atom_site_disorder_group
Mn Mn 0.85298(2) 0.12601(4) 0.315686(12) 0.02555(11) Uani 1 d . . .
O1 O 0.82540(11) 0.14927(19) 0.21178(6) 0.0285(3) Uani 1 d . . .
O2 O 0.72029(12) -0.0973(2) 0.18610(6) 0.0344(3) Uani 1 d . . .
O3 O 0.55411(15) -0.2847(3) -0.03613(7) 0.0533(5) Uani 1 d . . .
O4 O 0.56069(12) -0.1155(2) -0.11945(6) 0.0346(3) Uani 1 d . . .
O5 O 0.99804(12) 0.2712(2) 0.32442(9) 0.0470(4) Uani 1 d . . .
O6 O 0.91313(14) -0.1546(2) 0.30429(8) 0.0461(4) Uani 1 d . . .
O7 O 0.69013(12) 0.0445(2) 0.30505(8) 0.0399(4) Uani 1 d . . .
O8 O 0.90659(15) 0.0460(2) 0.41667(7) 0.0489(4) Uani 1 d . . .
C1 C 0.76384(13) 0.0404(3) 0.17071(8) 0.0251(3) Uani 1 d . . .
C2 C 0.74635(17) 0.0893(3) 0.10072(9) 0.0345(4) Uani 1 d . . .
H2A H 0.7132 0.2117 0.0923 0.048(3) Uiso 1 calc R . .
H2B H 0.8146 0.0971 0.0924 0.048(3) Uiso 1 calc R . .
C3 C 0.67780(16) -0.0513(3) 0.05517(9) 0.0311(4) Uani 1 d . . .
H3A H 0.6112 -0.0634 0.0652 0.048(3) Uiso 1 calc R . .
H3B H 0.7128 -0.1723 0.0625 0.048(3) Uiso 1 calc R . .
C4 C 0.65418(16) -0.0024(3) -0.01538(9) 0.0337(4) Uani 1 d . . .
H4A H 0.6195 0.1188 -0.0229 0.048(3) Uiso 1 calc R . .
H4B H 0.7206 0.0082 -0.0258 0.048(3) Uiso 1 calc R . .
C5 C 0.58465(15) -0.1449(3) -0.05974(9) 0.0296(4) Uani 1 d . . .
HAW5 H 1.0179 0.3669 0.3420 0.052(8) Uiso 1 d . . .
HBW5 H 1.0468 0.2330 0.3167 0.052(8) Uiso 1 d . . .
HAW6 H 0.9628 -0.2183 0.3292 0.073(10) Uiso 1 d . . .
HBW6 H 0.8873 -0.2146 0.2753 0.063(9) Uiso 1 d . . .
HAW7 H 0.6598 0.0693 0.3328 0.059(8) Uiso 1 d . . .
HBW7 H 0.6781 -0.0557 0.2937 0.057(9) Uiso 1 d . . .
HAW8 H 0.9151 0.1123 0.4491 0.074(11) Uiso 1 d . . .
HBW8 H 0.9529 -0.0434 0.4228 0.064(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
Mn O5 2.1359(16) . ?
Mn O7 2.1722(15) . ?
Mn O8 2.1813(16) . ?
Mn O1 2.1921(14) . ?
Mn O2 2.1946(14) 4_655 ?
Mn O6 2.1958(16) . ?
O1 C1 1.280(2) . ?
O2 C1 1.233(2) . ?
O2 Mn 2.1946(14) 4_645 ?
O3 C5 1.243(2) . ?
O4 C5 1.263(2) . ?
O5 HAW5 0.7891(16) . ?
O5 HBW5 0.7621(15) . ?
O6 HAW6 0.8495(15) . ?
O6 HBW6 0.7569(16) . ?
O7 HAW7 0.8365(14) . ?
O7 HBW7 0.7586(15) . ?
O8 HAW8 0.8302(15) . ?
O8 HBW8 0.8667(16) . ?
C1 C2 1.515(2) . ?
C2 C3 1.512(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.517(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.514(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
