Crystal structure of Bi2W2O9, the n=2 member of the homologous series (Bi2O2)BVInO3n+1 of cation-deficient Aurivillius phases
Champarnaud-Mesjard, Jean-Claude; Frit, Bernard; Watanabe, Akiteru; Journal of Materials Chemistry 9 (1999) 1319–; doi:10.1039/a900992b

data_7213033
_publ_section_title
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 Crystal structure of Bi2W2O9, the n=2 member of the homologous series
 (Bi2O2)BVInO3n+1 of cation-deficient Aurivillius phases
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_journal_issue                   6
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1319
_journal_paper_doi               10.1039/a900992b
_journal_volume                  9
_journal_year                    1999
_chemical_formula_sum            'Bi2 O9 W2'
_chemical_formula_weight         929.66
_chemical_name_systematic
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 ? 
;
_space_group_IT_number           33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                   5.4400(10)
_cell_length_b                   5.4130(10)
_cell_length_c                   23.740(5)
_cell_measurement_temperature    293(2)
_cell_volume                     699.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.905
_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  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            1320
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         3.86
_exptl_absorpt_coefficient_mu    83.021
_exptl_crystal_density_diffrn    8.833
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1544
_refine_diff_density_max         3.337
_refine_diff_density_min         -3.246
_refine_diff_density_rms         0.724
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.12(8)
_refine_ls_extinction_coef       0.00080(9)
_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   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         983
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.151
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0408P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                686
_reflns_number_total             983
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            900992bsup1.cif
_cod_data_source_block           Bi2W2O9
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0408P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0408P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               7213033