#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:10:53 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179470 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/67/4336799.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_4336799
loop_
_publ_author_name
'S. Pagola'
'K. T. Trowell'
'K. C. Havas'
'Z. D. Reed'
'D. G. Chan'
'M. J. Van Dongen'
'G. C. DeFotis'
_publ_section_title
;
 Crystal Structures of Manganese and Cobalt Dichloride Monohydrate and
 Deuteration Effects on Magnetic Behavior
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13341
_journal_page_last               13350
_journal_paper_doi               10.1021/ic4013075
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'Cl2 H2 Mn O'
_chemical_formula_sum            'Cl2 H2 Mn O'
_chemical_formula_weight         143.86
_chemical_name_systematic        ' Manganese(II) chloride monohydrate'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.0339(1)
_cell_length_b                   3.68751(5)
_cell_length_c                   11.5385(2)
_cell_volume                     384.377(9)
_computing_structure_refinement  GSAS
_computing_structure_solution    EXPO2004
_diffrn_ambient_pressure         101
_diffrn_ambient_temperature      298
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.699204
_exptl_crystal_density_diffrn    2.486
_pd_char_colour                  pink
_refine_ls_goodness_of_fit_all   1.13
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_restraints     0
_cod_data_source_file            ic4013075_si_001.cif
_cod_data_source_block           MnCl2.H2O
_cod_database_code               4336799
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,+z+1/2
3 +x,-y+1/2,+z
4 -x+1/2,-y,+z+1/2
-1 -x,-y,-z
-2 +x+1/2,-y+1/2,-z+1/2
-3 -x,+y+1/2,-z
-4 +x+1/2,+y,-z+1/2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Mn 0.0171(17) 0.0 0.0036(15) 0.0200(16) 0.0 0.0180(17)
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Mn Mn 0.1831(9) 0.25 0.4815(7) 1.0 Uiso 0.0183(2) 4
Cl ClA 0.310(1) -0.25 0.589(1) 1.0 Uiso 0.028(5) 4
Cl ClB 0.035(2) -0.25 0.375(1) 1.0 Uiso 0.020(5) 4
O O1 0.336(3) 0.25 0.347(2) 1.0 Uiso 0.08(1) 4
H H1 0.3140 0.25 .2655 1.0 Uiso 0.092 4
H H2 0.4425 0.25 .3499 1.0 Uiso 0.092 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
Mn 4.0
Cl 8.0
O 4.0
H 8.0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
ClA Mn ClA 94.99(12) 1_555 1_565 n
ClA Mn ClB 87.0(3) 1_555 1_555 n
ClA Mn ClB 91.99(10) 1_555 -1_556 n
ClA Mn O1 93.8(6) 1_555 1_555 n
ClB Mn ClB 90.96(12) 1_555 1_565 n
ClB Mn ClB 84.78(11) 1_555 -1_556 n
ClB Mn O1 89.4(6) 1_555 1_555 n
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 ClA 2.500(9) 1_555 n
Mn ClB 2.588(12) 1_555 n
Mn ClB 2.574(18) -1_556 n
Mn O1 2.08(3) 1_555 n
