New ε-Bi2O3Metastable Polymorph
Cornei, Nicoleta; Tancret, Nathalie; Abraham, Francis; Mentré, Olivier; Inorganic Chemistry 45 (2006) 4886–4888; doi:10.1021/ic0605221

data_4332559
_publ_section_title
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 New \e-Bi2O3Metastable Polymorph
;
_journal_issue                   13
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4886
_journal_page_last               4888
_journal_paper_doi               10.1021/ic0605221
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'Bi2 O3'
_chemical_formula_weight         465.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2bc 2ab'
_symmetry_space_group_name_H-M   'P b n b'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.95550(10)
_cell_length_b                   5.5854(2)
_cell_length_c                   12.7299(3)
_cell_measurement_temperature    293(2)
_cell_volume                     352.344(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_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  0.0666
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5451
_diffrn_reflns_theta_full        51.82
_diffrn_reflns_theta_max         51.82
_diffrn_reflns_theta_min         4.41
_exptl_absorpt_coefficient_mu    99.5
_exptl_absorpt_correction_T_max  0.144
_exptl_absorpt_correction_T_min  0.009
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   ' Xprep'
_exptl_crystal_density_diffrn    8.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
0 0 1, 0 0 -1  :  0.015
1 0 1,   -1 0 -1  :  0.0235
-1 0 1, 1 0  -1 :  0.0245
0 1 0, 0  -1 0  :  0.165
;
_exptl_crystal_F_000             785
_refine_diff_density_max         4.517
_refine_diff_density_min         -4.722
_refine_diff_density_rms         0.824
_refine_ls_extinction_coef       0.0145(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   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         1818
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0394P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                1371
_reflns_number_total             1818
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0605221sup1.cif
_cod_data_source_block           absorb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      ' Pbnb'
_cod_original_formula_sum        'Bi2  O3'
_cod_database_code               4332559