Barium vanadium(III) hydrogen phosphate, Ba~3~V~2~(HPO~4~)~6~
Harrison, William T. A.; Buttery, Jarrod H.; Acta Crystallographica Section C 56 (2000) 274–275; doi:10.1107/S0108270199015735

data_2010706
_publ_section_title
;
 Barium vanadium(III) hydrogen phosphate, Ba~3~V~2~(HPO~4~)~6~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              274
_journal_page_last               275
_journal_paper_doi               10.1107/S0108270199015735
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         ' Ba3 V2 (H P O4)6 '
_chemical_formula_structural     ' Ba3, V2, (H P O4)6 '
_chemical_formula_sum            'Ba3 H6 O24 P6 V2'
_chemical_formula_weight         1089.75
_chemical_melting_point          'decomposes before melting'
_chemical_name_systematic        ?
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   9.4230(10)
_cell_length_b                   9.4230(10)
_cell_length_c                   36.945(8)
_cell_measurement_reflns_used    3121
_cell_measurement_temperature    298
_cell_measurement_theta_max      25
_cell_measurement_theta_min      4
_cell_volume                     2841.0(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART  (Bruker, 1997b)'
_computing_data_reduction        SMART
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Watkin et al., 1997)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Bruker SMART area detector'
_diffrn_measurement_method
;
Peak integration from area detector frames with the program SAINT (Bruker,
1997)
;
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .064
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            11318
_diffrn_reflns_theta_max         29.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        .00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.69
_exptl_absorpt_correction_T_max  .70
_exptl_absorpt_correction_T_min  .52
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997a)'
_exptl_crystal_colour            ' yellow-green '
_exptl_crystal_density_diffrn    3.82
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             3008.66
_exptl_crystal_size_max          .040
_exptl_crystal_size_mid          .035
_exptl_crystal_size_min          .035
_refine_diff_density_max         1.71
_refine_diff_density_min         -1.20
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         753
_refine_ls_R_factor_gt           .047
_refine_ls_shift/su_max          .0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial (Carruthers & Watkin, 1979) with 3 parameters
0.560 0.493 0.317
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .049
_reflns_number_gt                753
_reflns_number_total             830
_reflns_threshold_expression     I>1.00\s(I)
_cod_data_source_file            br1277.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal ' changed to 'trigonal' 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 'Trigonal ' changed to 'trigonal'
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 
;
_cod_original_cell_volume        2840.8
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        ' Ba3 H6 O24 P6 V2 '
_cod_database_code               2010706