BaCo~2~(AsO~4~)~2~
Dordević, Tamara; Acta Crystallographica Section E 64 (2008) i58–i59; doi:10.1107/S1600536808025865

data_2219457
_publ_section_title
;
 BaCo~2~(AsO~4~)~2~
;
_journal_coeditor_code           WM2189
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i58
_journal_page_last               i59
_journal_paper_doi               10.1107/S1600536808025865
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Ba Co2 (As O4)2'
_chemical_formula_structural     'Ba Co2 (As O4)2'
_chemical_formula_sum            'As2 Ba Co2 O8'
_chemical_formula_weight         533.04
_chemical_name_common            'Barium Cobalt Arsenate'
_chemical_name_systematic
;
Barium dicobalt(II) bis-arsenate(V)
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_primary     isomor
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   5.0070(10)
_cell_length_b                   5.0070(10)
_cell_length_c                   23.491(5)
_cell_measurement_reflns_used    675
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      1.018
_cell_volume                     510.02(18)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'DENZO-SMN (Otwinowski <i>et al.</i>, 2003)'
_computing_molecular_graphics    'ATOMS (Dowty, 2000)'
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) and WinGX (Farrugia, 1999)'
_computing_structure_solution
;
starting parameters from an isostructural compound (Eymond <i>et al.</i>,
1969<i>a</i>)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0091
_diffrn_reflns_av_sigmaI/netI    0.0129
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            681
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    20.217
_exptl_absorpt_correction_T_max  0.3623
_exptl_absorpt_correction_T_min  0.2212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(Otwinowski & Minor, 1997; Otwinowski <i>et al.</i>, 2003)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    5.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'pseudo-hexagonal plate'
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.964
_refine_diff_density_min         -1.094
_refine_ls_extinction_coef       0.0118(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.296
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.296
_refine_ls_R_factor_all          0.0144
_refine_ls_R_factor_gt           0.0141
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0133P)^2^+3.104P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0379
_refine_ls_wR_factor_ref         0.0380
_reflns_number_gt                336
_reflns_number_total             341
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2189.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'As2 Ba1 Co2 O8'
_cod_database_code               2219457
_cod_database_fobs_code          2219457