Low-temperature structure of V~6~O~13~
Höwing, Jonas; Gustafsson, Torbjörn; Thomas, John O.; Acta Crystallographica Section B 59 (2003) 747–752; doi:10.1107/S0108768103023437

data_2104008
_publ_section_title
;
 Low-temperature structure of V~6~O~13~
;
_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
_chemical_name_systematic        ?
_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                90.0
_cell_angle_beta                 100.927(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   10.0605(4)
_cell_length_b                   3.7108(3)
_cell_length_c                   11.9633(6)
_cell_measurement_reflns_used    70
_cell_measurement_temperature    95.0(10)
_cell_measurement_theta_max      37.60
_cell_measurement_theta_min      27.93
_cell_volume                     438.52(5)
_computing_cell_refinement       'LATCON (Lundgren, 1983)'
_computing_data_collection       'DIF4 (Stoe, 1988)'
_computing_data_reduction
'STOEDATRED, LSQLIN AND ABSSTOE (Lundgren, 1983)'
_computing_molecular_graphics    'Diamond Version 2.1c'
_computing_publication_material  'DISTAN (Lundgren, 1983)'
_computing_structure_refinement  'DUPALS (Lundgren, 1983)'
_diffrn_ambient_temperature      95.0(10)
_diffrn_measurement_device       'STOE 4-circle'
_diffrn_measurement_method       '\w/2theta scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0159
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9436
_diffrn_reflns_theta_max         50.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        1.7
_diffrn_standards_interval_time  240
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    6.06
_exptl_absorpt_correction_T_max  .6086
_exptl_absorpt_correction_T_min  .4992
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'ABSSTOE, (Lundgren, 1983)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.890
_exptl_crystal_density_meas      ?
_exptl_crystal_description       brick
_exptl_crystal_F_000             484.00
_exptl_crystal_size_max          .21
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .10
_refine_diff_density_max         2.26
_refine_diff_density_min         -1.80
_refine_ls_extinction_coef       257E1(5)
_refine_ls_extinction_method     'B-C type 1 Gaussian isotropic'
_refine_ls_goodness_of_fit_all   2.60
_refine_ls_goodness_of_fit_ref   2.60
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         9436
_refine_ls_R_factor_all          .0335
_refine_ls_R_factor_gt           .0335
_refine_ls_shift/su_max          0.027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/\s^2^(I)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .0581
_refine_ls_wR_factor_ref         .0581
_reflns_number_gt                9436
_reflns_number_total             4604
_reflns_threshold_expression     'Inet >-15.0\s(Inet)'
_cod_data_source_file            bm5002.cif
_cod_data_source_block           Stoe_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

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 '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 (36
times).

'_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 (44
times).

'_geom_angle_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 (173 times).

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

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 '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 (36
times).

'_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 (44
times).

'_geom_angle_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 (173 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Pc
_cod_original_formula_sum        'O13 V6 '
_cod_database_code               2104008
_cod_database_fobs_code          2104008