#------------------------------------------------------------------------------
#$Date: 2017-09-11 09:26:27 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200438 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/11/94/4119419.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_4119419
loop_
_publ_author_name
'Chinmayee V. Subban'
'Mohamed Ati'
'Gwenaëlle Rousse'
'Artem M. Abakumov'
'Gustaaf Van Tendeloo'
'Raphaël Janot'
'Jean-Marie Tarascon'
_publ_section_title
;
 Preparation, Structure, and Electrochemistry of Layered Polyanionic
 Hydroxysulfates: LiMSO4OH (M = Fe, Co, Mn) Electrodes for Li-Ion
 Batteries
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3653
_journal_page_last               3661
_journal_paper_doi               10.1021/ja3125492
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'Co3 H2 O10 S2'
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   5.2969(2)
_cell_length_b                   5.2969(2)
_cell_length_c                   12.8390(8)
_cell_volume                     360.23(3)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           x-ray
_diffrn_source                   'Co x-ray tube'
_pd_meas_2theta_range_inc        0.029925
_pd_meas_2theta_range_max        100.07425
_pd_meas_2theta_range_min        10.00000
_pd_meas_number_of_points        3011
_pd_proc_2theta_range_inc        0.029925
_pd_proc_2theta_range_max        100.0986
_pd_proc_2theta_range_min        10.0243
_pd_proc_ls_prof_R_factor        7.0900
_pd_proc_ls_prof_wR_expected     2.9755
_pd_proc_ls_prof_wR_factor       9.5753
_pd_proc_wavelength              1.788970
_refine_ls_number_parameters     33
_refine_ls_number_reflns         94
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            9.1957
_cod_data_source_file            ja3125492_si_001.cif
_cod_data_source_block           1_Co3(SO4)2(OH)2
_cod_depositor_comments
;

2017-09-03
Z value changed to be consistent with given formula
                 miguel
;
_cod_original_formula_units_Z            4
_cod_original_cell_volume        360.22(3)
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_original_formula_sum        'Co3 S2 O10 H2'
_cod_database_code               4119419
#BEGIN Tags that were not found in dictionaries:
_pd_proc_ls_prof_cr_factor       18.3709
_pd_proc_ls_prof_cwr_factor      18.7414
_pd_proc_ls_prof_cwr_expected    5.8239
_pd_proc_ls_prof_chi2            10.3557
_pd_proc_ls_prof_echi2           10.3557
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y+1/4,x+3/4,z+1/4
-x+1/2,-y,z+1/2
y+1/4,-x+1/4,z+3/4
-x,y,z
y+3/4,x+3/4,z+1/4
x+1/2,-y,z+1/2
-y+3/4,-x+1/4,z+3/4
-x,-y,-z
y+3/4,-x+1/4,-z+3/4
x+1/2,y,-z+1/2
-y+3/4,x+3/4,-z+1/4
x,-y,-z
-y+1/4,-x+1/4,-z+3/4
-x+1/2,y,-z+1/2
y+1/4,x+3/4,-z+1/4
x+1/2,y+1/2,z+1/2
-y+3/4,x+1/4,z+3/4
-x,-y+1/2,z
y+3/4,-x+3/4,z+1/4
-x+1/2,y+1/2,z+1/2
y+1/4,x+1/4,z+3/4
x,-y+1/2,z
-y+1/4,-x+3/4,z+1/4
-x+1/2,-y+1/2,-z+1/2
y+1/4,-x+3/4,-z+1/4
x,y+1/2,-z
-y+1/4,x+1/4,-z+3/4
x+1/2,-y+1/2,-z+1/2
-y+3/4,-x+3/4,-z+1/4
-x,y+1/2,-z
y+3/4,x+1/4,-z+3/4
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
S 0.00000 0.75000 0.12500 0.019(2) 1.00000 Uiso S
Co 0.00000 0.00000 0.50000 0.0305(17) 0.75000 Uiso Co
O1 0.00000 0.5233(8) 0.1873(4) 0.004(2) 1.00000 Uiso O
O2 0.00000 0.25000 0.37500 0.004(2) 1.00000 Uiso O
H 0.00000 0.47500 0.38800 0.01000 0.25000 Uiso H
loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
s 6.90530 1.46790 5.20340 22.21510 1.43790 0.25360 1.58630 56.17200 0.86690
0.31900 0.55700
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
co 12.28410 4.27910 7.34090 0.27840 4.00340 13.53590 2.34880 71.16920 1.01180
-2.46400 3.60800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
