Synthesis and structural characterization of BaV~4~O~9~
Reeswinkel, T.; Prinz, S.; Sparta, K. M.; Roth, G.; Acta Crystallographica Section B 63 (2007) 270–276; doi:10.1107/S0108768107003734

data_2102777
_publ_section_title
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 Synthesis and structural characterization of BaV~4~O~9~
;
_journal_coeditor_code           BM5044
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              270
_journal_page_last               276
_journal_paper_doi               10.1107/S0108768107003734
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         'O9 V4, Ba'
_chemical_formula_sum            'Ba O9 V4'
_chemical_formula_weight         485.1
_chemical_melting_point          0
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 111.427(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.6396(12)
_cell_length_b                   4.9447(7)
_cell_length_c                   9.3596(14)
_cell_measurement_reflns_used    6832
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      32.17
_cell_measurement_theta_min      2.86
_cell_volume                     329.13(9)
_computing_cell_refinement       'X-AREA (Stoe, 2002)'
_computing_data_collection       'X-AREA (Stoe, 2002)'
_computing_data_reduction        'X-RED (Stoe, 1996)'
_computing_molecular_graphics    'ATOMS Version 5.1'
_computing_publication_material  'WinGX 1.64.05 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'Rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5391
_diffrn_reflns_theta_full        32.17
_diffrn_reflns_theta_max         32.17
_diffrn_reflns_theta_min         2.86
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.389
_exptl_absorpt_correction_T_max  0.19
_exptl_absorpt_correction_T_min  0.09
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-SHAPE (Stoe & Cie, 1996)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    4.895
_exptl_crystal_density_meas      4.895
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_crystal_size_rad          0
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.882
_refine_ls_extinction_coef       0.0104(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.448
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.448
_refine_ls_R_factor_gt           0.023
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0402
_reflns_number_gt                1031
_reflns_number_total             1132
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bm5044.cif
_cod_data_source_block           BaV4O9_293K
_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.

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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               2102777