#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/93/4109372.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_4109372
loop_
_publ_author_name
'Montse Casas-Cabanas'
'Jesús Canales-Vázquez'
'Juan Rodríguez-Carvajal'
'M. Rosa Palacín'
_publ_section_title
;
 Deciphering the Structural Transformations during Nickel Oxyhydroxide
 Electrode Operation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5840
_journal_page_last               5842
_journal_paper_doi               10.1021/ja068433a
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'Co0.012 H2 Ni0.988 O2'
_chemical_name_systematic        ' ?'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 88.82(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   4.8834(12)
_cell_length_b                   2.9197(19)
_cell_length_c                   9.243(4)
_cell_volume                     131.76(11)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.22440
_diffrn_source                   'nuclear reactor'
_pd_meas_2theta_range_inc        0.050000
_pd_meas_2theta_range_max        122.90000
_pd_meas_2theta_range_min        5.95000
_pd_meas_number_of_points        2340
_pd_proc_2theta_range_inc        0.050000
_pd_proc_2theta_range_max        123.1001
_pd_proc_2theta_range_min        6.1501
_pd_proc_ls_prof_R_factor        1.2190
_pd_proc_ls_prof_wR_expected     1.0556
_pd_proc_ls_prof_wR_factor       1.4802
_pd_proc_wavelength              1.224400
_refine_ls_number_parameters     36
_refine_ls_number_reflns         278
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            2.6830
_cod_data_source_file            ja068433asi20061205_094315.cif
_cod_data_source_block           NiOOH
_cod_original_cell_volume        131.76(10)
_cod_original_formula_sum        'Ni0.988 Co0.012 O2 H2'
_cod_database_code               4109372
#BEGIN Tags that were not found in dictionaries:
_pd_proc_ls_prof_cr_factor       11.6944
_pd_proc_ls_prof_cwr_factor      11.9579
_pd_proc_ls_prof_cwr_expected    8.5278
_pd_proc_ls_prof_chi2            1.9662
_pd_proc_ls_prof_echi2           1.9662
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,-y,-z
x,-y,z
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z
-x+1/2,-y+1/2,-z
x+1/2,-y+1/2,z
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
Ob 0.2395(16) 0.50000 0.3874(7) 0.0044(14) 1.00000 Uiso O
Ni 0.6209(11) 0.50000 0.2477(3) 0.0239(14) 0.98800 Uiso Ni
Co 0.6209(11) 0.50000 0.2477(3) 0.0239(14) 0.01200 Uiso Co
Oa 0.9249(18) 0.50000 0.1474(8) 0.0044(14) 1.00000 Uiso O
H1 0.283(4) 0.00000 0.525(2) 0.0044(14) 0.90(2) Uiso H
H2 0.45(2) 0.00000 -0.046(9) 0.0044(14) 0.16(2) Uiso H
loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
O 0.58030 V.F._Sears_Neutron_News_3_26_(1992)
Ni 1.03000 V.F._Sears_Neutron_News_3_26_(1992)
Co 0.24900 V.F._Sears_Neutron_News_3_26_(1992)
H -0.37390 V.F._Sears_Neutron_News_3_26_(1992)
