Electrochemically Lithiated Vanadium Oxide, Li~3~V~6~O~13~
Bergström, Örjan; Gustafsson, Torbjörn; Thomas, John O.; Acta Crystallographica Section C 54 (1998) 1204–1206; doi:10.1107/S0108270198004211

data_2007661
_publ_section_title
;
 Electrochemically Lithiated Vanadium Oxide, Li~3~V~6~O~13~
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1204
_journal_page_last               1206
_journal_paper_doi               10.1107/S0108270198004211
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'Li3 V6 O13'
_chemical_formula_moiety         'Li3 O13 V6 '
_chemical_formula_sum            'Li3 O13 V6'
_chemical_formula_weight         534.46
_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                90.0
_cell_angle_beta                 100.59(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   11.776(6)
_cell_length_b                   3.918(2)
_cell_length_c                   10.189(7)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.61
_cell_measurement_theta_min      5.49
_cell_volume                     462.1(5)
_computing_cell_refinement       'DIF4 (Stoe, 1988)'
_computing_data_collection       'DIF4 (Stoe, 1988)'
_computing_data_reduction
'STOEDATRED, LSQLIN AND ABSSTOE (Lundgran, 1983)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'DISTAN (Lundgran, 1983)'
_computing_structure_refinement  'DUPALS  (Lundgran, 1983)'
_computing_structure_solution    'FORDUP (Lundgran, 1983)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Stoe 4-circle diffractometer'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\=\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .060
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5232
_diffrn_reflns_reduction_process 'Lehman and Larsen algoritm'
_diffrn_reflns_theta_max         48.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        6.5
_diffrn_standards_interval_time  240
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    5.67
_exptl_absorpt_correction_T_max  .807
_exptl_absorpt_correction_T_min  .712
_exptl_absorpt_correction_type   'integration (ABSSTOE; Lundgren, 1983)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    3.841
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             502
_exptl_crystal_size_max          .07
_exptl_crystal_size_mid          .06
_exptl_crystal_size_min          .05
_refine_diff_density_max         2.2
_refine_diff_density_min         -2.3
_refine_ls_extinction_coef       32E1(5)
_refine_ls_extinction_method     'Becker & Coppens (1974) isotropic (type 1)'
_refine_ls_goodness_of_fit_all   1.69
_refine_ls_goodness_of_fit_obs   1.69
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         5232
_refine_ls_R_factor_all          .095
_refine_ls_R_factor_obs          .095
_refine_ls_shift/esd_max         .10
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s^2^(F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .082
_refine_ls_wR_factor_obs         .082
_reflns_number_total             2225
_cod_data_source_file            os1007.cif
_cod_data_source_block           os1007
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'No' changed to 'no' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (123
times).

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (27 times).

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

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 12 times.

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

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_refine_ls_weighting_scheme' value '1/\s^2^(F^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^2^(F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        462.1(4)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'Li3 V6 O13 '
_cod_database_code               2007661