Incommensurate crystal structure of PbHfO~3~
Bosak, Alexei; Svitlyk, Volodymyr; Arakcheeva, Alla; Burkovsky, Roman; Diadkin, Vadim; Roleder, Krystian; Chernyshov, Dmitry; Acta Crystallographica Section B 76 (2020) 7–12; doi:10.1107/S205252061901494X

data_2109072
_publ_section_title
;
 Incommensurate crystal structure of PbHfO~3~
;
_journal_coeditor_code           DK5080SUP1
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              7
_journal_page_last               12
_journal_paper_doi               10.1107/S205252061901494X
_journal_volume                  76
_journal_year                    2020
_chemical_formula_sum            'Hf O3 Pb'
_chemical_formula_weight         433.7
_space_group_IT_number           74
_space_group_name_Hall           '-I 2b 2'
_space_group_name_H-M_alt        'I m m a'
_space_group_ssg_name            Imma(00\g)s00
_symmetry_cell_setting           orthorhombic
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.8522(8)
_cell_length_b                   8.236(3)
_cell_length_c                   5.867(5)
_cell_measurement_reflns_used    3769
_cell_measurement_temperature    443
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.27
_cell_modulation_dimension       1
_cell_volume                     282.8(3)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)

;
_computing_data_collection
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)

;
_computing_molecular_graphics
;
Brandenburg, K. & Putz, H. (2005). DIAMOND Version 3.
Crystal Impact GbR, Postfach 1251, D-53002 Bonn, Germany.
;
_computing_structure_refinement
;
 Petricek, V., Dusek, M. & Palatinus L. (2014). Z. Kristallogr. 229(5), 345-352

;
_diffrn_ambient_temperature      443
_diffrn_detector                 'Pilatus2M detector at SNBL BM01/ESRF'
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.75
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Inhouse made diffractometer coupled to Pilatus2M detector at SNBL BM01/ESRF'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77865
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0105
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_index_m_1_max 3
_diffrn_reflns_limit_index_m_1_min -3
_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            3769
_diffrn_reflns_theta_full        18
_diffrn_reflns_theta_max         27.39
_diffrn_reflns_theta_min         2.27
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    121.752
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    10.1855
_exptl_crystal_description       rod
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.91
_refine_diff_density_min         -4.74
_refine_ls_extinction_coef       0.049(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick, 2015)'
_refine_ls_goodness_of_fit_gt    4.40
_refine_ls_goodness_of_fit_ref   3.69
_refine_ls_number_constraints    0
_refine_ls_number_parameters     86
_refine_ls_number_reflns         679
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.0259
_refine_ls_shift/su_mean         0.0048
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1326
_reflns_number_gt                490
_reflns_number_total             679
_reflns_threshold_expression     I>4\s(I)
_cod_data_source_file            dk5080sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_formula_sum        'Pb Hf O3'
_cod_database_code               2109072
_cod_database_fobs_code 2109072