Pressure-induced Pb-Pb bonding and phase transition in Pb<sub>2</sub>SnO<sub>4</sub>.
Spahr, Dominik; Stękiel, Michał; Zimmer, Dominik; Bayarjargal, Lkhamsuren; Bunk, Katja; Morgenroth, Wolfgang; Milman, Victor; Refson, Keith; Jochym, Dominik; Byrne, Peter J. P.; Winkler, Björn; Acta crystallographica Section B, Structural science, crystal engineering and materials 76 (2020) 979–991; doi:10.1107/S205252062001238X

data_2312819
_publ_section_title
;
 Pressure-induced Pb-Pb bonding and phase transition in
 Pb<sub>2</sub>SnO<sub>4</sub>.
;
_journal_coeditor_code           XK5074SUP1
_journal_issue                   'Pt 6'
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              979
_journal_page_last               991
_journal_paper_doi               10.1107/S205252062001238X
_journal_volume                  76
_journal_year                    2020
_chemical_formula_structural     'Pb2 Sn O4'
_chemical_formula_sum            'O4 Pb2 Sn'
_chemical_formula_weight         597.108
_chemical_name_systematic        'Tin(IV) Dilead Oxide'
_space_group_IT_number           135
_space_group_name_Hall           '-P 4c 2ab'
_space_group_name_H-M_alt        'P 42/m b c'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      135
_symmetry_space_group_name_H-M   'P 42/m b c'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-05-24T12:45
_audit_creation_method           'Jana2006 Version : 25/10/2015'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7276(2)
_cell_length_b                   8.7276(2)
_cell_length_c                   6.2970(2)
_cell_measurement_reflns_used    349
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.13
_cell_measurement_theta_min      4.67
_cell_volume                     479.65(2)
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9682
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6359
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         4.67
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           38
_diffrn_source_voltage           45
_exptl_absorpt_coefficient_mu    75.088
_exptl_absorpt_correction_T_max  0.05
_exptl_absorpt_correction_T_min  0.027
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    8.2684
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.40
_refine_ls_extinction_coef       42(11)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.27
_refine_ls_goodness_of_fit_ref   1.26
_refine_ls_number_constraints    0
_refine_ls_number_parameters     22
_refine_ls_number_reflns         349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          0.0034
_refine_ls_shift/su_mean         0.0007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0231
_refine_ls_wR_factor_ref         0.0247
_reflns_number_gt                304
_reflns_number_total             349
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            xk5074.cif
_cod_data_source_block           Pb2SnO4-P42ombc-P0
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_formula_sum        'O4 Pb2 Sn1'
_cod_database_code               2312819