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_2104009
_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
_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       '\w 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'
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_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/\s^2^(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