#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:27:35 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202017 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/12/7101270.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_7101270
loop_
_publ_author_name
'Simon Clarke'
'Oliver J. Rutt'
'Gareth R. Williams'
_publ_section_title
;
Reversible lithium insertion and copper extrusion in
layered oxysulfides
;
_journal_issue                   27
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b605105g
_journal_year                    2006
_chemical_formula_sum            V
_chemical_formula_weight         50.94
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.02658(28)
_cell_length_b                   3.02658
_cell_length_c                   3.02658
_cell_volume                     27.724(8)
_diffrn_radiation_probe          neutron
_exptl_absorpt_process_details
; GSAS Absorption/surface roughness correction: function number 0
Debye-Scherrer absorption correction
Term (= MU.r/wave) = 0.11605
Correction is refined.
;
_pd_block_id
2006-04-06T17:23|OJR161_2LI_phase3|Simon_Clarke||
_pd_instr_location               ' ?'
_pd_meas_number_of_points        5368
_pd_phase_name
'from U:/Oliver/Part II/GSAS/OJR58_real2/I4MMM_SJC.EXP'
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
; GSAS Background function number 1 with 10 terms.
Shifted Chebyshev function of 1st kind
1: 8.06424 2: -2.11058 3: 0.510905 4: -0.416448
5: 0.402569 6: -0.327386 7: 0.249935 8: -2.429570E-02
9: 2.393500E-0210: 7.557630E-02
;
_pd_proc_ls_prof_R_factor        0.0265
_pd_proc_ls_prof_wR_expected     0.0084
_pd_proc_ls_prof_wR_factor       0.0142
_pd_proc_number_of_points        5368
_pd_spec_mounting                ' ?'
_refine_ls_R_Fsqd_factor         0.06959
_reflns_d_resolution_high        0.483
_reflns_d_resolution_low         5.898
_reflns_limit_h_max              8
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_total             660
_cod_data_source_file            b605105g.txt
_cod_original_sg_symbol_H-M      'I m 3 m'
_cod_database_code               7101270
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 +z,+x,+y
3 +y,+z,+x
4 +x,+y,-z
5 -z,+x,+y
6 +y,-z,+x
7 -z,+x,-y
8 -y,-z,+x
9 +y,-z,-x
10 -x,+y,-z
11 -z,-x,+y
12 +x,-y,-z
13 +y,+x,+z
14 +z,+y,+x
15 +x,+z,+y
16 +y,+x,-z
17 -z,+y,+x
18 +x,-z,+y
19 -z,+y,-x
20 -x,-z,+y
21 +x,-z,-y
22 -y,+x,-z
23 -z,-y,+x
24 +y,-x,-z
-1 -x,-y,-z
-2 -z,-x,-y
-3 -y,-z,-x
-4 -x,-y,+z
-5 +z,-x,-y
-6 -y,+z,-x
-7 +z,-x,+y
-8 +y,+z,-x
-9 -y,+z,+x
-10 +x,-y,+z
-11 +z,+x,-y
-12 -x,+y,+z
-13 -y,-x,-z
-14 -z,-y,-x
-15 -x,-z,-y
-16 -y,-x,+z
-17 +z,-y,-x
-18 -x,+z,-y
-19 +z,-y,+x
-20 +x,+z,-y
-21 -x,+z,+y
-22 +y,-x,+z
-23 +z,+y,-x
-24 -y,+x,+z
101 +x+1/2,+y+1/2,+z+1/2
102 +z+1/2,+x+1/2,+y+1/2
103 +y+1/2,+z+1/2,+x+1/2
104 +x+1/2,+y+1/2,-z+1/2
105 -z+1/2,+x+1/2,+y+1/2
106 +y+1/2,-z+1/2,+x+1/2
107 -z+1/2,+x+1/2,-y+1/2
108 -y+1/2,-z+1/2,+x+1/2
109 +y+1/2,-z+1/2,-x+1/2
110 -x+1/2,+y+1/2,-z+1/2
111 -z+1/2,-x+1/2,+y+1/2
112 +x+1/2,-y+1/2,-z+1/2
113 +y+1/2,+x+1/2,+z+1/2
114 +z+1/2,+y+1/2,+x+1/2
115 +x+1/2,+z+1/2,+y+1/2
116 +y+1/2,+x+1/2,-z+1/2
117 -z+1/2,+y+1/2,+x+1/2
118 +x+1/2,-z+1/2,+y+1/2
119 -z+1/2,+y+1/2,-x+1/2
120 -x+1/2,-z+1/2,+y+1/2
121 +x+1/2,-z+1/2,-y+1/2
122 -y+1/2,+x+1/2,-z+1/2
123 -z+1/2,-y+1/2,+x+1/2
124 +y+1/2,-x+1/2,-z+1/2
-101 -x+1/2,-y+1/2,-z+1/2
-102 -z+1/2,-x+1/2,-y+1/2
-103 -y+1/2,-z+1/2,-x+1/2
-104 -x+1/2,-y+1/2,+z+1/2
-105 +z+1/2,-x+1/2,-y+1/2
-106 -y+1/2,+z+1/2,-x+1/2
-107 +z+1/2,-x+1/2,+y+1/2
-108 +y+1/2,+z+1/2,-x+1/2
-109 -y+1/2,+z+1/2,+x+1/2
-110 +x+1/2,-y+1/2,+z+1/2
-111 +z+1/2,+x+1/2,-y+1/2
-112 -x+1/2,+y+1/2,+z+1/2
-113 -y+1/2,-x+1/2,-z+1/2
-114 -z+1/2,-y+1/2,-x+1/2
-115 -x+1/2,-z+1/2,-y+1/2
-116 -y+1/2,-x+1/2,+z+1/2
-117 +z+1/2,-y+1/2,-x+1/2
-118 -x+1/2,+z+1/2,-y+1/2
-119 +z+1/2,-y+1/2,+x+1/2
-120 +x+1/2,+z+1/2,-y+1/2
-121 -x+1/2,+z+1/2,+y+1/2
-122 +y+1/2,-x+1/2,+z+1/2
-123 +z+1/2,+y+1/2,-x+1/2
-124 -y+1/2,+x+1/2,+z+1/2
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
V V1 0.0 0.0 0.0 1.0 Uiso 0.0065(7) 2
loop_
_atom_type_symbol
_atom_type_number_in_cell
V_ 2.0
loop_
_pd_block_diffractogram_id
2006-04-06T17:23|OJR161_2LI_H_01|Simon_Clarke|POLARIS_35_degrees
2006-04-06T17:23|OJR161_2LI_H_02|Simon_Clarke|POLARIS_145_degrees
2006-04-06T17:23|OJR161_2LI_H_03|Simon_Clarke|POLARIS_90_degrees
loop_
_pd_phase_id
_pd_phase_block_id
_pd_phase_mass_%
_pd_proc_ls_profile_function
_pd_proc_ls_peak_cutoff
1 2006-04-06T17:23|OJR161_2LI_phase1|Simon_Clarke|| 19.71
;
TOF Profile function number 3 with 21 terms
Profile coefficients for exponential pseudovoigt
convolution Von Dreele, 1990 (unpublished)
Peak tails are ignored where the intensity is below 0.0050 times the peak
Aniso. broadening axis 0.0 0.0 1.0
;
0.00500
2 2006-04-06T17:23|OJR161_2LI_phase2|Simon_Clarke|| 11.25(5)
;
TOF Profile function number 3 with 21 terms
Profile coefficients for exponential pseudovoigt
convolution Von Dreele, 1990 (unpublished)
Peak tails are ignored where the intensity is below 0.0100 times the peak
Aniso. broadening axis 0.0 0.0 1.0
;
0.01000
3 2006-04-06T17:23|OJR161_2LI_phase3|Simon_Clarke|| 69.0(9)
;
TOF Profile function number 3 with 21 terms
Profile coefficients for exponential pseudovoigt
convolution Von Dreele, 1990 (unpublished)
Peak tails are ignored where the intensity is below 0.0100 times the peak
Aniso. broadening axis 0.0 0.0 1.0
;
0.01000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 22426
