A new polymorph of Ba(AsO3OH): Synthesis, crystal structure and vibrational spectra
Đorđević, Tamara; Karanović, Ljiljana; Journal of Solid State Chemistry 183 (2010) 2835–2844; doi:10.1016/j.jssc.2010.09.027

data_1563382
_publ_section_title
;
 A new polymorph of Ba(AsO3OH): Synthesis, crystal structure and
 vibrational spectra
;
_journal_issue                   12
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2835
_journal_page_last               2844
_journal_paper_doi               10.1016/j.jssc.2010.09.027
_journal_volume                  183
_journal_year                    2010
_chemical_formula_sum            'As Ba H O4'
_chemical_formula_weight         277.27
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.0730(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   7.2370(2)
_cell_length_b                   7.7133(2)
_cell_length_c                   21.8079(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1210.51(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            10355
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    17.844
_exptl_absorpt_correction_T_max  0.6166
_exptl_absorpt_correction_T_min  0.1514
_exptl_crystal_density_diffrn    4.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.667
_refine_diff_density_min         -1.246
_refine_diff_density_rms         0.272
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.546(12)
_refine_ls_extinction_coef       0.00088(7)
_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   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5800
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0451P)^2^+1.2790P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0676
_reflns_number_gt                5661
_reflns_number_total             5800
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-2835.cif
_cod_data_source_block           baas
_cod_original_sg_symbol_H-M      P21
_cod_original_formula_sum        'H As Ba O4'
_cod_database_code               1563382