#------------------------------------------------------------------------------
#$Date: 2017-01-10 15:16:08 +0200 (Tue, 10 Jan 2017) $
#$Revision: 190342 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/40/2104009.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_2104009
loop_
_publ_author_name
'Höwing, Jonas'
'Gustafsson, Torbjörn'
'Thomas, John O.'
_publ_section_title
;
 Low-temperature structure of V₆O₁₃
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              747
_journal_page_last               752
_journal_paper_doi               10.1107/S0108768103023437
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'V6 O13 '
_chemical_formula_sum            'O13 V6'
_chemical_formula_weight         513.64
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.9140(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.05430(10)
_cell_length_b                   3.70800(10)
_cell_length_c                   11.95540(10)
_cell_measurement_reflns_used    4122
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      49.394
_cell_measurement_theta_min      3.471
_cell_volume                     437.652(13)
_computing_cell_refinement       'SAINT+ (Bruker 2001)'
_computing_data_reduction        'SAINT+ (Bruker 2001)'
_computing_molecular_graphics    'Diamond Version 2.1c'
_computing_publication_material  'JANA2000 (Petricek,V. & Dusek,M., 2000)'
_computing_structure_refinement  'JANA2000 (Petricek,V. & Dusek,M., 2000)'
_computing_structure_solution    'JANA2000 (Petricek,V. & Dusek,M., 2000)'
_diffrn_ambient_temperature      95(2)
_diffrn_detector_area_resol_mean 512*512
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26501
_diffrn_reflns_theta_max         49.63
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.225
_exptl_absorpt_correction_T_max  0.7748
_exptl_absorpt_correction_T_min  0.5804
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    3.896
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Brick
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.46
_refine_diff_density_min         -4.75
_refine_ls_extinction_coef       683(5)
_refine_ls_extinction_method     'B-C type 1 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   0.58
_refine_ls_goodness_of_fit_ref   0.58
_refine_ls_hydrogen_treatment    none
_refine_ls_number_parameters     191
_refine_ls_number_reflns         26501
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0779
_refine_ls_shift/su_max          0.0225
_refine_ls_shift/su_mean         0.0024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/σ²(I)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0826
_reflns_number_observed          26501
_reflns_number_total             8245
_reflns_observed_criterion       >-15sigma(I)
_cod_data_source_file            bm5002.cif
_cod_data_source_block           Bruker_data
_cod_depositor_comments
;
 Moving the _atom_site_adp_type, _atom_site_occupancy and
 _atom_site_type_symbol data items into the main _atom_site
 loop.

 Antanas Vaitkus,
 2017-01-10
;
_cod_original_cell_volume        437.650(10)
_cod_original_sg_symbol_H-M      Pc
_cod_original_formula_sum        'O13 V6 '
_cod_database_code               2104009
_cod_database_fobs_code          2104009
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_adp_type
V1a V -0.006112 0.2974(2) 0.345635 1 0.00876(12) Uani
V1b V -0.00300(8) 0.2358(2) 0.64163(8) 1 0.00432(10) Uani
V2a V 0.36020(10) 0.2503(3) 0.41711(8) 1 0.00272(10) Uani
V2b V 0.63220(10) 0.24780(10) 0.59099(8) 1 0.00235(10) Uani
V3a V 0.36370(10) 0.24890(10) 0.71932(8) 1 0.00247(10) Uani
V3b V 0.63060(10) 0.2515(3) 0.28868(8) 1 0.00264(10) Uani
O1a O -0.0034(3) 0.2560(10) 0.1835(2) 1 0.0050(4) Uani
O2a O 0.3854(3) 0.2497(6) 0.8859(2) 1 0.0038(4) Uani
O3a O 0.4068(3) 0.2520(10) 0.2540(2) 1 0.0040(4) Uani
O4a O -0.0032(3) 0.2400(10) 0.5019(2) 1 0.0056(3) Uani
O5a O 0.1923(3) 0.2520(10) 0.3865(2) 1 0.0051(5) Uani
O6a O 0.1965(3) 0.2464(6) 0.6818(2) 1 0.0046(5) Uani
O7a O 0.4037(3) 0.2510(10) 0.5647(2) 1 0.0040(4) Uani
O1b O -0.0041(3) 0.2411(5) 0.8289(2) 1 0.0051(4) Uani
O2b O 0.6094(3) 0.2510(10) 0.1219(2) 1 0.0046(4) Uani
O3b O 0.5878(3) 0.2489(6) 0.7520(2) 1 0.0038(4) Uani
O5b O 0.7991(3) 0.2469(6) 0.6173(2) 1 0.0049(5) Uani
O6b O 0.7987(3) 0.2540(10) 0.3223(2) 1 0.0052(5) Uani
O7b O 0.5886(3) 0.2510(10) 0.4416(2) 1 0.0049(4) Uani
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O 0.011 0.006 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.4'
V 0.301 0.529 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.4'
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_3
_geom_angle
O1a V1a O4a . . 168.84(16)
O1a V1a O5a . . 92.05(11)
O1a V1a O1b . 2_554 79.65(13)
O1a V1a O1b . 2_564 87.71(13)
O1a V1a O6b . 1_455 93.14(11)
O4a V1a O5a . . 85.36(11)
O4a V1a O1b . 2_554 89.30(13)
O4a V1a O1b . 2_564 103.30(14)
O4a V1a O6b . 1_455 87.61(11)
O5a V1a O1b . 2_554 84.88(13)
O5a V1a O1b . 2_564 94.59(14)
O5a V1a O6b . 1_455 168.63(14)
O1b V1a O1b 2_554 2_564 167.32(11)
O1b V1a O6b 2_554 1_455 86.10(14)
O1b V1a O1b 2_564 2_554 167.32(11)
O1b V1a O6b 2_564 1_455 95.72(14)
O1a V1b O1a 2_555 2_565 149.73(12)
O1a V1b O4a 2_555 . 105.91(15)
O1a V1b O6a 2_555 . 90.45(11)
O1a V1b O1b 2_555 . 75.13(9)
O1a V1b O5b 2_555 1_455 90.38(11)
O1a V1b O1a 2_565 2_555 149.73(12)
O1a V1b O4a 2_565 . 104.36(15)
O1a V1b O6a 2_565 . 88.26(11)
O1a V1b O1b 2_565 . 74.60(9)
O1a V1b O5b 2_565 1_455 88.07(11)
O4a V1b O6a . . 92.98(13)
O4a V1b O1b . . 178.91(14)
O4a V1b O5b . 1_455 92.44(12)
O6a V1b O1b . . 87.35(10)
O6a V1b O5b . 1_455 174.08(11)
O1b V1b O5b . 1_455 87.20(11)
O2a V2a O2a 2_554 2_564 150.44(13)
O2a V2a O3a 2_554 . 76.12(13)
O2a V2a O5a 2_554 . 97.31(16)
O2a V2a O7a 2_554 . 100.49(14)
O2a V2a O7b 2_554 . 81.83(13)
O2a V2a O2a 2_564 2_554 150.44(13)
O2a V2a O3a 2_564 . 75.78(13)
O2a V2a O5a 2_564 . 96.89(16)
O2a V2a O7a 2_564 . 100.33(14)
O2a V2a O7b 2_564 . 81.70(13)
O3a V2a O5a . . 101.11(12)
O3a V2a O7a . . 152.96(14)
O3a V2a O7b . . 73.68(10)
O5a V2a O7a . . 105.93(14)
O5a V2a O7b . . 174.79(12)
O7a V2a O7b . . 79.28(12)
O7a V2b O2b . 2_555 82.86(13)
O7a V2b O2b . 2_565 82.31(13)
O7a V2b O3b . . 74.63(10)
O7a V2b O5b . . 177.04(12)
O7a V2b O7b . . 78.88(12)
O2b V2b O2b 2_555 2_565 151.53(13)
O2b V2b O3b 2_555 . 76.43(10)
O2b V2b O5b 2_555 . 96.68(12)
O2b V2b O7b 2_555 . 100.80(14)
O2b V2b O2b 2_565 2_555 151.53(13)
O2b V2b O3b 2_565 . 76.27(10)
O2b V2b O5b 2_565 . 96.88(12)
O2b V2b O7b 2_565 . 99.99(14)
O3b V2b O5b . . 102.42(12)
O3b V2b O7b . . 153.51(14)
O5b V2b O7b . . 104.07(14)
O2a V3a O3a . 2_555 78.84(10)
O2a V3a O3a . 2_565 78.64(10)
O2a V3a O6a . . 100.78(13)
O2a V3a O7a . . 162.13(13)
O2a V3a O3b . . 84.66(11)
O3a V3a O3a 2_555 2_565 147.52(12)
O3a V3a O6a 2_555 . 103.15(12)
O3a V3a O7a 2_555 . 97.36(13)
O3a V3a O3b 2_555 . 77.46(11)
O3a V3a O3a 2_565 2_555 147.52(12)
O3a V3a O6a 2_565 . 103.83(12)
O3a V3a O7a 2_565 . 96.94(13)
O3a V3a O3b 2_565 . 77.42(11)
O6a V3a O7a . . 97.08(12)
O6a V3a O3b . . 174.55(12)
O7a V3a O3b . . 77.48(11)
O3a V3b O2b . . 84.18(11)
O3a V3b O3b . 2_554 77.50(13)
O3a V3b O3b . 2_564 77.38(13)
O3a V3b O6b . . 176.86(12)
O3a V3b O7b . . 77.44(11)
O2b V3b O3b . 2_554 78.02(13)
O2b V3b O3b . 2_564 78.11(13)
O2b V3b O6b . . 98.94(13)
O2b V3b O7b . . 161.62(13)
O3b V3b O3b 2_554 2_564 146.77(11)
O3b V3b O6b 2_554 . 103.44(16)
O3b V3b O7b 2_554 . 97.64(14)
O3b V3b O3b 2_564 2_554 146.77(11)
O3b V3b O6b 2_564 . 102.83(16)
O3b V3b O7b 2_564 . 97.76(14)
O6b V3b O7b . . 99.43(12)
V1a O1a V1b . 2_554 109.89(16)
V1a O1a V1b . 2_564 100.38(15)
V1b O1a V1b 2_554 2_564 149.73(14)
V1b O1a V1b 2_564 2_554 149.73(14)
V2a O2a V2a 2_555 2_565 150.44(17)
V2a O2a V3a 2_555 . 101.69(10)
V2a O2a V2a 2_565 2_555 150.44(17)
V2a O2a V3a 2_565 . 101.86(10)
V2a O3a V3a . 2_554 96.68(14)
V2a O3a V3a . 2_564 97.04(14)
V2a O3a V3b . . 103.01(10)
V3a O3a V3a 2_554 2_564 147.52(14)
V3a O3a V3b 2_554 . 102.61(15)
V3a O3a V3a 2_564 2_554 147.52(14)
V3a O3a V3b 2_564 . 102.75(15)
V1a O4a V1b . . 174.0(2)
V1a O5a V2a . . 175.0(2)
V1b O6a V3a . . 178.21(16)
V2a O7a V2b . . 101.26(14)
V2a O7a V3a . . 154.08(18)
V2b O7a V3a . . 104.66(10)
V1a O1b V1a 2_555 2_565 167.32(15)
V1a O1b V1b 2_555 . 95.33(8)
V1a O1b V1a 2_565 2_555 167.32(15)
V1a O1b V1b 2_565 . 97.30(10)
V2b O2b V2b 2_554 2_564 151.53(17)
V2b O2b V3b 2_554 . 101.74(15)
V2b O2b V2b 2_564 2_554 151.53(17)
V2b O2b V3b 2_564 . 101.58(15)
V2b O3b V3a . . 103.24(10)
V2b O3b V3b . 2_555 97.57(11)
V2b O3b V3b . 2_565 97.80(11)
V3a O3b V3b . 2_555 102.43(11)
V3a O3b V3b . 2_565 102.45(11)
V3b O3b V3b 2_555 2_565 146.77(14)
V3b O3b V3b 2_565 2_555 146.77(14)
V1b O5b V2b 1_655 . 177.36(16)
V1a O6b V3b 1_655 . 172.9(2)
V2a O7b V2b . . 100.58(14)
V2a O7b V3b . . 105.86(11)
V2b O7b V3b . . 153.55(18)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
V1a O1a . 1.950(2)
V1a O4a . 1.875(2)
V1a O5a . 1.969(2)
V1a O1b 2_554 2.007(2)
V1a O1b 2_564 1.724(2)
V1a O6b 1_455 1.936(3)
V1b O1a 2_555 1.891(3)
V1b O1a 2_565 1.950(3)
V1b O4a . 1.670(2)
V1b O6a . 1.972(3)
V1b O1b . 2.241(2)
V1b O5b 1_455 1.956(3)
V2a O2a 2_554 1.917(2)
V2a O2a 2_564 1.917(2)
V2a O3a . 2.090(2)
V2a O5a . 1.658(3)
V2a O7a . 1.736(2)
V2a O7b . 2.259(3)
V2b O7a . 2.259(3)
V2b O2b 2_555 1.908(3)
V2b O2b 2_565 1.917(3)
V2b O3b . 2.057(2)
V2b O5b . 1.648(3)
V2b O7b . 1.757(2)
V3a O2a . 1.962(2)
V3a O3a 2_555 1.934(3)
V3a O3a 2_565 1.928(3)
V3a O6a . 1.656(3)
V3a O7a . 1.965(2)
V3a O3b . 2.213(3)
V3b O3a . 2.210(3)
V3b O2b . 1.965(2)
V3b O3b 2_554 1.936(2)
V3b O3b 2_564 1.933(2)
V3b O6b . 1.662(3)
V3b O7b . 1.953(2)
O1a V1a . 1.950(2)
O1a V1b 2_554 1.891(3)
O1a V1b 2_564 1.950(3)
O2a V2a 2_555 1.917(2)
O2a V2a 2_565 1.917(2)
O2a V3a . 1.962(2)
O3a V2a . 2.090(2)
O3a V3a 2_554 1.934(3)
O3a V3a 2_564 1.928(3)
O3a V3b . 2.210(3)
O4a V1a . 1.875(2)
O4a V1b . 1.670(2)
O5a V1a . 1.969(2)
O5a V2a . 1.658(3)
O6a V1b . 1.972(3)
O6a V3a . 1.656(3)
O7a V2a . 1.736(2)
O7a V2b . 2.259(3)
O7a V3a . 1.965(2)
O1b V1a 2_555 2.007(2)
O1b V1a 2_565 1.724(2)
O1b V1b . 2.241(2)
O2b V2b 2_554 1.908(3)
O2b V2b 2_564 1.917(3)
O2b V3b . 1.965(2)
O3b V2b . 2.057(2)
O3b V3a . 2.213(3)
O3b V3b 2_555 1.936(2)
O3b V3b 2_565 1.933(2)
O5b V1b 1_655 1.956(3)
O5b V2b . 1.648(3)
O6b V1a 1_655 1.936(3)
O6b V3b . 1.662(3)
O7b V2a . 2.259(3)
O7b V2b . 1.757(2)
O7b V3b . 1.953(2)
