#------------------------------------------------------------------------------
#$Date: 2024-05-16 08:36:09 +0200 (Thu 16 de May de 2024) $
#$Revision: 291877 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/24/9012467.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9012467
loop_
_publ_author_name
'Morosin, B.'
'Graeber, E. J.'
_publ_section_title
;
 Crystal structures of manganese(II) and iron(II) chloride dihydrate
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              898
_journal_page_last               901
_journal_paper_doi               10.1063/1.1696078
_journal_volume                  42
_journal_year                    1965
_chemical_formula_structural     MnCl2*2(H2O)
_chemical_formula_sum            'Cl2 H4 Mn O2'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.67
_cell_angle_gamma                90
_cell_length_a                   7.409
_cell_length_b                   8.800
_cell_length_c                   3.691
_cell_formula_units_Z            2
_cell_volume                     237.900
_database_code_amcsd             0012974
_exptl_crystal_density_diffrn    2.260
_cod_original_formula_sum        'Mn Cl2 O2 H4'
_cod_database_code               9012467
_amcsd_formula_title             MnCl2*2(H2O)
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,-z
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
Mn 0.02843 0.02592 0.02725 0.00000 0.00338 0.00000
Cl 0.02226 0.03742 0.02532 0.00000 0.00343 0.00000
O 0.04547 0.02444 0.04066 0.00000 -0.01488 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mn 0.00000 0.00000 0.00000 ?
Cl 0.24089 0.00000 0.55850 ?
O 0.00000 0.24432 0.00000 ?
H 0.08630 0.30310 0.09800 0.05193
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012974
