New Bismuth Selenium Oxides: Syntheses, Structures, and Characterizations of Centrosymmetric Bi2(SeO3)2(SeO4) and Bi2(TeO3)2(SeO4) and Noncentrosymmetric Bi(SeO3)(HSeO3)
Eun Pyo Lee; Seung Yoon Song; Dong Woo Lee; Kang Min Ok; Inorganic Chemistry 52 (2013) 4097–4103; doi:10.1021/ic4002384

data_4334389
_publ_section_title
;
 New Bismuth Selenium Oxides: Syntheses, Structures, and Characterizations
 of Centrosymmetric Bi2(SeO3)2(SeO4) and Bi2(TeO3)2(SeO4) and
 Noncentrosymmetric Bi(SeO3)(HSeO3)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4097
_journal_page_last               4103
_journal_paper_doi               10.1021/ic4002384
_journal_volume                  52
_journal_year                    2013
_chemical_absolute_configuration unk
_chemical_formula_sum            'Bi H O6 Se2'
_chemical_formula_weight         463.91
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90.003(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.5407(4)
_cell_length_b                   6.6746(4)
_cell_length_c                   15.4756(12)
_cell_measurement_temperature    173.0(2)
_cell_volume                     572.32(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173.0(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART BREEZE'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2252
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    43.483
_exptl_absorpt_correction_T_max  0.48
_exptl_absorpt_correction_T_min  0.19
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS(Blessing, 1995) 
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    5.384
_exptl_crystal_description       Plate
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.051
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.017
_refine_diff_density_max         3.032
_refine_diff_density_min         -2.301
_refine_diff_density_rms         0.622
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.48(4)
_refine_ls_extinction_coef       0.0035(6)
_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   1.127
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         1051
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0928P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1512
_reflns_number_gt                971
_reflns_number_total             1051
_reflns_threshold_expression     >2s\(I)
_cod_data_source_file            ic4002384_si_002_3.cif
_cod_data_source_block           Bi(SeO3)(HSeO3)
_cod_database_code               4334389