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#$Date: 2016-03-23 21:18:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179446 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/43/4334389.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4334389
loop_
_publ_author_name
'Eun Pyo Lee'
'Seung Yoon Song'
'Dong Woo Lee'
'Kang Min Ok'
_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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0928P)²+0.0000P] where P=(Fo²+2Fc²)/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     >2sĬ)
_cod_data_source_file            ic4002384_si_002_3.cif
_cod_data_source_block           Bi(SeO3)(HSeO3)
_cod_database_code               4334389
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Bi1 Bi 0.2615 0.70881(14) 0.4199 0.0181(4) Uani 1 1 d .
Se1 Se -0.2391(5) 0.7478(5) 0.5689(2) 0.0174(6) Uani 1 1 d .
Se2 Se -0.2389(5) 0.6210(4) 0.28969(19) 0.0142(6) Uani 1 1 d .
O1 O -0.008(4) 0.851(4) 0.5118(16) 0.028(5) Uiso 1 1 d .
O2 O -0.461(3) 0.841(3) 0.5139(13) 0.016(4) Uiso 1 1 d .
O3 O -0.241(5) 0.924(4) 0.6523(19) 0.037(6) Uiso 1 1 d .
H3 H -0.2174 1.0363 0.6323 0.055 Uiso 1 1 calc R
O4 O 0.042(6) 0.726(5) 0.283(2) 0.049(8) Uiso 1 1 d .
O5 O -0.237(4) 0.528(3) 0.3924(15) 0.024(4) Uiso 1 1 d .
O6 O -0.451(8) 0.790(6) 0.312(3) 0.067(12) Uiso 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Bi1 0.0239(5) 0.0156(5) 0.0149(5) 0.0006(5) -0.0003(3) -0.0003(4)
Se1 0.0157(13) 0.0199(12) 0.0167(15) 0.0071(11) -0.0007(10) 0.0004(11)
Se2 0.0112(10) 0.0188(15) 0.0127(13) 0.0001(11) 0.0000(9) 0.0004(10)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O5 Bi1 O1 73.5(9) 3 .
O5 Bi1 O2 75.3(8) 3 1_655
O1 Bi1 O2 83.3(8) . 1_655
O5 Bi1 O6 68.7(12) 3 1_655
O1 Bi1 O6 142.1(13) . 1_655
O2 Bi1 O6 84.8(11) 1_655 1_655
O5 Bi1 O4 77.6(10) 3 .
O1 Bi1 O4 101.2(10) . .
O2 Bi1 O4 149.9(10) 1_655 .
O6 Bi1 O4 73.3(13) 1_655 .
O2 Se1 O1 98.2(11) . .
O2 Se1 O3 97.2(12) . .
O1 Se1 O3 96.7(13) . .
O6 Se2 O5 93.5(18) . .
O6 Se2 O4 112.2(18) . .
O5 Se2 O4 101.5(15) . .
Se1 O1 Bi1 130.7(15) . .
Se1 O2 Bi1 134.1(12) . 1_455
Se2 O4 Bi1 112.6(17) . .
Se2 O5 Bi1 122.7(12) . 3_445
Se2 O6 Bi1 118(2) . 1_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 O5 2.17(2) 3
Bi1 O1 2.27(2) .
Bi1 O2 2.29(2) 1_655
Bi1 O6 2.37(5) 1_655
Bi1 O4 2.44(4) .
Se1 O2 1.617(19) .
Se1 O1 1.70(2) .
Se1 O3 1.75(3) .
Se2 O6 1.66(5) .
Se2 O5 1.71(2) .
Se2 O4 1.71(3) .
O2 Bi1 2.294(19) 1_455
O5 Bi1 2.17(2) 3_445
O6 Bi1 2.37(5) 1_455
