Antiferroelectric modulations in Sb~2~WO~6~ and Sb~2~MoO~6~
Ling, C. D.; Withers, R. L.; Rae, A. D.; Schmid, S.; Thompson, J. G.; Acta Crystallographica Section B 52 (1996) 610–615; doi:10.1107/S0108768196003813

data_2101559
_publ_section_title
;
 Antiferroelectric modulations in Sb~2~WO~6~ and Sb~2~MoO~6~
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              610
_journal_page_last               615
_journal_paper_doi               10.1107/S0108768196003813
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'O6 Sb2 W'
_chemical_formula_weight         523.4
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-F 1'
_space_group_name_H-M_alt        'F -1'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90.20(4)
_cell_angle_beta                 96.87(8)
_cell_angle_gamma                90.21(5)
_cell_formula_units_Z            16
_cell_length_a                   11.1320(10)
_cell_length_b                   9.896(4)
_cell_length_c                   18.482(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      14
_cell_measurement_theta_min      6
_cell_volume                     2021.4(12)
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            8868
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    33.85
_exptl_absorpt_correction_T_max  0.9
_exptl_absorpt_correction_T_min  0.1
_exptl_absorpt_correction_type   'Weighted Gaussian grid'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    6.88
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.003
_refine_diff_density_max         1.2
_refine_diff_density_min         -1.5
_refine_ls_extinction_coef
' Type I: z'~11~ = z'~33~ = 0.0006 (3); z'~22~ = 0.0.28 (7)'
_refine_ls_extinction_method     'Coppens & Hamilton (1970)'
_refine_ls_goodness_of_fit_obs   1.19
_refine_ls_number_parameters     93
_refine_ls_number_reflns         3316
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.4
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;weighting scheme includes a random 3% error in F obtained from merge
 statistics
;
_refine_ls_wR_factor_obs         0.053
_reflns_number_observed          3316
_reflns_number_total             4434
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            js0034.cif
_cod_data_source_block           js0034a
_cod_depositor_comments
;
 Updating space group information.

 2018-06-13,
 Antanas Vaitkus
;
_cod_original_cell_volume        2021.0(10)
_cod_original_formula_sum        'W1 Sb2 O6'
_cod_database_code               2101559