Structure of ferroelectric Pb~5~Al~3~F~19~ at 160 K, polarization reversal and relationship to ferroelectric Pb~5~Cr~3~F~19~ at 295 K
Sarraute, S.; Ravez, J.; Von der Mühll, R.; Bravic, G.; Feigelson, R. S.; Abrahams, S. C.; Acta Crystallographica Section B 52 (1996) 72–77; doi:10.1107/S0108768195008366

data_2101451
_publ_section_title
;
 Structure of ferroelectric Pb~5~Al~3~F~19~ at 160 K, polarization
 reversal and relationship to ferroelectric Pb~5~Cr~3~F~19~ at 295 K
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              72
_journal_page_last               77
_journal_paper_doi               10.1107/S0108768195008366
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'Al3 F19 Pb5'
_chemical_formula_weight         1477.9
_space_group_crystal_system      tetragonal
_space_group_IT_number           108
_space_group_name_Hall           'I 4 -2c'
_space_group_name_H-M_alt        'I 4 c m'
_atom_type_scat_source           'IntTabIV and Cromer & Waber (1974)'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   14.07(2)
_cell_length_b                   14.07(2)
_cell_length_c                   7.300(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    160.0(10)
_cell_measurement_theta_max      22.0
_cell_measurement_theta_min      9.0
_cell_volume                     1445(4)
_computing_cell_refinement       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'Local program (unpublished)'
_computing_structure_refinement
'CRYSTALS (Watkin, Carruthers & Betteridge, 1985)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q (width 3.0 + 2.5tan\q\%)'
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.077
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4180
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        <5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    56.36
_exptl_absorpt_correction_T_max  0.0246
_exptl_absorpt_correction_T_min  0.0009
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    6.793
_exptl_crystal_density_meas      6.660(10)
_exptl_crystal_density_method    'pycnometry at 295 K'
_exptl_crystal_description       sphere
_exptl_crystal_F_000             2480
_exptl_crystal_size_rad          0.270(10)
_refine_diff_density_max         5
_refine_diff_density_min         -6
_refine_ls_extinction_coef       'g = 31.1(11)'
_refine_ls_extinction_method     'secondary (Larson, 1970)'
_refine_ls_goodness_of_fit_obs   1.065
_refine_ls_number_parameters     71
_refine_ls_number_reflns         656
_refine_ls_R_factor_obs          0.0527
_refine_ls_shift/esd_max         0.14
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = [1/\s^2^(F)]{1-(F~o~ - F~c~)/6\s(F)]^2^}^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0480
_reflns_number_observed          656
_reflns_number_total             742
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            md0001.cif
_cod_data_source_block           md0001a
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-09

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'spherical' was replaced
with 'sphere' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = [1/\s^2^(F)]{1-(F~o~ -
F~c~)/6\s(F)]^2^}^2^' 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^(F)]{1-(F~o~ - F~c~)/6\s(F)]^2^}^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1445(3)
_cod_original_sg_symbol_Hall     'I 4 -2ab'
_cod_database_code               2101451