Electrochemically Lithiated Vanadium Oxide, Li~2~V~6~O~13~
Bergström, Örjan; Gustafsson, Torbjörn; Thomas, John O.; Acta Crystallographica Section C 53 (1997) 528–530; doi:10.1107/S0108270196015235

data_2006165
_publ_section_title
;
 Electrochemically Lithiated Vanadium Oxide, Li~2~V~6~O~13~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              528
_journal_page_last               530
_journal_paper_doi               10.1107/S0108270196015235
_journal_volume                  53
_journal_year                    1997
_chemical_formula_structural     Li2V6O13
_chemical_formula_sum            'Li2 O13 V6'
_chemical_formula_weight         527.52
_chemical_name_systematic
;
?
;
_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                90.0
_cell_angle_beta                 100.43(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   11.857(6)
_cell_length_b                   3.660(2)
_cell_length_c                   10.909(6)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    293
_cell_measurement_theta_max      11.50
_cell_measurement_theta_min      10.36
_cell_volume                     465.6(4)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988)'
_computing_data_reduction
'STOEDATRED, LSQLIN, ABSSTOE (Lundgren, 1983)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'DISTAN (Lundgren, 1983)'
_computing_structure_refinement  'DUPALS (Lundgren, 1983)'
_computing_structure_solution    'FORDUP (Lundgren, 1983)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'STOE diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .030
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5730
_diffrn_reflns_reduction_process 'Lehmann and Larsen algorithm'
_diffrn_reflns_theta_max         52.5
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0.07
_diffrn_standards_interval_time  240
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    5.67
_exptl_absorpt_correction_T_max  0.6787
_exptl_absorpt_correction_T_min  0.3230
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.76
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.93
_refine_diff_density_min         -1.01
_refine_ls_extinction_coef
;
(anisotropic)
0.12(1)  \\times 10^-6^, 0.74(4) \\times 10^-7^,
-0.90(8) \\times 10^-7^, -0.100(7) \\times 10^-6^, 0.49(5) \\times 10^-7^
;
_refine_ls_extinction_method     'Becker & Coppens (1974), anisotropic type 1'
_refine_ls_goodness_of_fit_all   2.69
_refine_ls_goodness_of_fit_obs   2.69
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     71
_refine_ls_number_reflns         5730
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .040
_refine_ls_R_factor_obs          .040
_refine_ls_shift/esd_max         .1
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .055
_refine_ls_wR_factor_obs         .055
_reflns_number_observed          5730
_reflns_number_total             2876
_reflns_observed_criterion       I>-15\s(I)
_cod_data_source_file            ta1132.cif
_cod_data_source_block           TGN
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 11 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s(F~o~^2^)' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/\s(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        465.6(6)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'Li2 V6 O13'
_cod_database_code               2006165