Insights into the polymorphism of Bi2W2O9: single crystal growth and a complete survey of the variable-temperature thermal and dielectric properties
Tian, Xiangxin; Gao, Zeliang; Chen, Feifei; Wu, Qian; Li, Conggang; Lu, Weiqun; Sun, Youxuan; Tao, Xutang; CrystEngComm 20 (2018) 2669–; doi:10.1039/C8CE00189H

data_7230340
_publ_section_title
;
 Insights into the polymorphism of Bi2W2O9: single crystal growth and a
 complete survey of the variable-temperature thermal and dielectric
 properties
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              2669
_journal_paper_doi               10.1039/C8CE00189H
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'Bi2 O9 W2'
_chemical_formula_weight         929.66
_chemical_name_systematic        'Bismuth Tungstate'
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-01-30 deposited with the CCDC.
2018-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.705(2)
_cell_length_b                   5.4148(6)
_cell_length_c                   5.4345(6)
_cell_measurement_reflns_used    1256
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      3.45
_cell_volume                     697.56(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            6025
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    83.199
_exptl_absorpt_correction_T_max  0.0440
_exptl_absorpt_correction_T_min  0.0155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick,2008'
_exptl_crystal_colour            'creamy yellow'
_exptl_crystal_density_diffrn    8.852
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.917
_refine_diff_density_min         -2.133
_refine_diff_density_rms         0.503
_refine_ls_extinction_coef       0.00449(17)
_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   1.071
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         624
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0710
_reflns_number_gt                520
_reflns_number_total             624
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce00189h2.cif
_cod_data_source_block           Bi2W2O9
_cod_depositor_comments          'Adding full bibliography for 7230340.cif.'
_cod_original_cell_volume        697.57(13)
_cod_database_code               7230340