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#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/43/2104351.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2104351
loop_
_publ_author_name
'Knowles, Kevin M.'
'Vickers, Mary E.'
'Sil, Anjan'
'Han, Yung-Hoe'
'Jaffrenou, Périne'
_publ_section_title
;
 X-ray powder diffraction and electron diffraction studies of the
 thortveitite-related L phase, (Zn,Mn)₂V₂O₇
;
_journal_coeditor_code           WH5004
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              160
_journal_page_last               166
_journal_paper_doi               10.1107/S0108768108042444
_journal_volume                  65
_journal_year                    2009
_chemical_formula_sum            'Mn0.6 O7 V2 Zn1.4'
_chemical_formula_weight         338.37
_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
_cell_angle_beta                 98.4667(9)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   10.37908(11)
_cell_length_b                   8.55572(9)
_cell_length_c                   9.35394(10)
_cell_measurement_reflns_used    959
_cell_measurement_temperature    298
_cell_measurement_theta_max      78.997
_cell_measurement_theta_min      4.0
_cell_volume                     821.582(15)
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_crystal_density_diffrn    4.10
_refine_ls_goodness_of_fit_all   1.15
_refine_ls_number_parameters     53
_refine_ls_R_factor_all          0.032
_refine_ls_shift/su_max          0.001
_cod_data_source_file            wh5004.cif
_cod_data_source_block           L-Phase
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (24
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (49 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (24
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (49 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2104351
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'X, Y, Z'
2 '-X, Y, -Z'
3 '-X, -Y, -Z'
4 'X, -Y, Z'
5 'X+1/2, Y+1/2, Z'
6 '-X+1/2, Y+1/2, -Z'
7 '-X+1/2, -Y+1/2, -Z'
8 'X+1/2, -Y+1/2, Z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_occupancy
Zn Zn1 0.3463(2) 0.8183(2) 0.20169(19) Biso 0.7
Zn Zn2 0 0.8210(4) 0.5 Biso 0.7
V V1 0.0496(3) 0 0.1870(4) Biso 1
V V2 0.3732(3) 0 0.8855(3) Biso 1
V V3 0.6933(4) 0 0.4888(4) Biso 1
O O1a 0.3838(10) 0 0.6859(10) Biso 1
O O1b 0 0 0 Biso 1
O O2a 0.0017(7) 0.1663(10) 0.7449(7) Biso 1
O O2b 0.2812(8) 0.1537(9) 0.8906(7) Biso 1
O O2c 0.3497(8) 0.1652(9) 0.4243(7) Biso 1
O O3a 0.1349(11) 0 0.5033(11) Biso 1
O O3b 0.4402(13) 0 0.1005(11) Biso 1
O O3c 0.2153(13) 0 0.2048(11) Biso 1
Mn Mn1 0.3463(2) 0.8183(2) 0.20169(19) Biso 0.3
Mn Mn2 0 0.8210(4) 0.5 Biso 0.3
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2a Zn1 O2b 6_556 . 6_556 95.4(2) n
O3c Zn1 O2a 1_565 . 6_556 163.3(3) n
O3c Zn1 O2b 1_565 . 6_556 98.0(2) n
O2c Zn1 O3c 4_565 . 1_565 81.3(3) n
O2c Zn1 O2a 4_565 . 6_556 84.3(2) n
O2c Zn1 O2b 4_565 . 6_556 112.7(2) n
O3b Zn1 O2c 1_565 . 4_565 117.0(3) n
O3b Zn1 O3c 1_565 . 1_565 78.6(4) n
O3b Zn1 O2a 1_565 . 6_556 100.7(4) n
O3b Zn1 O2b 1_565 . 6_556 128.9(3) n
O3a Zn2 O3a 2_566 . 1_565 84.7(5) n
O2c Zn2 O3a 5_455 . 2_566 89.9(2) n
O2c Zn2 O3a 5_455 . 1_565 160.6(3) n
O2c Zn2 O2c 6_556 . 5_455 100.9(5) n
O2c Zn2 O3a 6_556 . 2_566 160.6(3) n
O2c Zn2 O3a 6_556 . 1_565 89.9(2) n
O2a Zn2 O2c 3_566 . 6_556 105.3(3) n
O2a Zn2 O2c 3_566 . 5_455 78.3(3) n
O2a Zn2 O3a 3_566 . 2_566 92.5(3) n
O2a Zn2 O3a 3_566 . 1_565 83.4(3) n
O2a Zn2 O2a 4_565 . 3_566 174.6(4) n
O2a Zn2 O2c 4_565 . 6_556 78.3(3) n
O2a Zn2 O2c 4_565 . 5_455 105.3(3) n
O2a Zn2 O3a 4_565 . 2_566 83.4(3) n
O2a Zn2 O3a 4_565 . 1_565 92.5(3) n
O2a V1 O2a 3_556 . 2_556 116.1(6) n
O3c V1 O2a 1_555 . 3_556 109.6(3) n
O3c V1 O2a 1_555 . 2_556 109.6(3) n
O1b V1 O3c 1_555 . 1_555 104.0(4) n
O1b V1 O2a 1_555 . 3_556 108.5(2) n
O1b V1 O2a 1_555 . 2_556 108.5(2) n
O2b V2 O2b 4_555 . 1_555 107.6(6) n
O1a V2 O2b 1_555 . 4_555 98.5(2) n
O1a V2 O2b 1_555 . 1_555 98.5(2) n
O3b V2 O1a 2_656 . 1_555 82.1(4) n
O3b V2 O2b 2_656 . 4_555 125.9(3) n
O3b V2 O2b 2_656 . 1_555 125.9(3) n
O3b V2 O3b 1_556 . 2_656 74.8(6) n
O3b V2 O1a 1_556 . 1_555 156.9(5) n
O3b V2 O2b 1_556 . 4_555 95.1(3) n
O3b V2 O2b 1_556 . 1_555 95.1(3) n
O2c V3 O1a 2_656 . 2_656 109.5(2) n
O2c V3 O2c 3_656 . 2_656 110.4(5) n
O2c V3 O1a 3_656 . 2_656 109.5(2) n
O3a V3 O2c 2_656 . 3_656 108.0(3) n
O3a V3 O2c 2_656 . 2_656 108.0(3) n
O3a V3 O1a 2_656 . 2_656 111.4(5) n
V2 O1a V3 1_555 . 2_656 149.1(6) n
V1 O1b V1 1_555 . 2_555 180.000 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O2b . 6_556 2.035(8) n
Zn1 O2a . 6_556 2.049(8) n
Zn1 O3c . 1_565 2.068(9) n
Zn1 O2c . 4_565 2.082(7) n
Zn1 O3b . 1_565 2.130(9) n
Zn2 O3a . 1_565 2.073(8) n
Zn2 O3a . 2_566 2.073(8) n
Zn2 O2c . 5_455 2.094(8) n
Zn2 O2c . 6_556 2.094(8) n
Zn2 O2a . 3_566 2.291(7) n
Zn2 O2a . 4_565 2.291(7) n
V1 O2a . 2_556 1.677(8) n
V1 O2a . 3_556 1.677(8) n
V1 O3c . 1_555 1.704(14) n
V1 O1b . 1_555 1.74948 n
V2 O2b . 1_555 1.630(8) n
V2 O2b . 4_555 1.630(8) n
V2 O1a . 1_555 1.887(10) n
V2 O3b . 2_656 1.922(13) n
V2 O3b . 1_556 2.028(10) n
V3 O1a . 2_656 1.710(9) n
V3 O2c . 2_656 1.722(8) n
V3 O2c . 3_656 1.722(8) n
V3 O3a . 2_656 1.774(12) n
