Incommensurate atomic density waves in the high-pressure IVb phase of barium
Arakcheeva, Alla; Bykov, Maxim; Bykova, Elena; Dubrovinsky, Leonid; Pattison, Phil; Dmitriev, Vladimir; Chapuis, Gervais; IUCrJ 4 (2017) 152–157; doi:10.1107/S2052252517000264

data_1545116
_publ_section_title
;
 Incommensurate atomic density waves in the high-pressure IVb phase of
 barium
;
_journal_issue                   2
_journal_name_full               IUCrJ
_journal_page_first              152
_journal_page_last               157
_journal_paper_doi               10.1107/S2052252517000264
_journal_volume                  4
_journal_year                    2017
_chemical_formula_moiety         Ba
_chemical_formula_sum            Ba
_chemical_formula_weight         137.3
_chemical_name_common            Barium
_chemical_name_systematic        ' BaIVb at high pressure of 19.6 GPa'
_space_group_IT_number           14
_space_group_ssg_name            P21/b(0\b\g)00
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2xab'
_symmetry_space_group_name_H-M   'P 21/b 1 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   11.439(3)
_cell_length_b                   11.530(7)
_cell_length_c                   4.5937(14)
_cell_measurement_pressure       19.6
_cell_measurement_reflns_used    241
_cell_measurement_temperature    293
_cell_measurement_theta_max      18.988
_cell_measurement_theta_min      5.585
_cell_modulation_dimension       1
_cell_volume                     605.9(4)
_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_data_reduction
;
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
;
_computing_structure_refinement
;
Petricek, V., Dusek, M. & Palatinus L. (2014). Z. Kristallogr. 229(5), 345-352
;
_computing_structure_solution
;
Petricek, V., Dusek, M. & Palatinus L. (2014). Z. Kristallogr. 229(5), 345-352
;
_diffrn_ambient_pressure         19.6
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.6757
_diffrn_measured_fraction_theta_max 0.5125
_diffrn_measurement_details
;
  1 phi    142.00  218.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
   0.0000    0.0000    0.0000     -     152

;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'MAR-CrysAlisPro-abstract goniometer: imported MAR images'
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4151
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_sigmaI/netI    0.1503
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_index_m_1_max 3
_diffrn_reflns_limit_index_m_1_min -3
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            15944
_diffrn_reflns_theta_full        15.0367
_diffrn_reflns_theta_max         21.361
_diffrn_reflns_theta_min         2.9824
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    6.037
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    6.0226
_exptl_crystal_description       isometric
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.01
_exptl_crystal_size_rad          0.015
_refine_diff_density_max         2.27
_refine_diff_density_min         -2.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.26
_refine_ls_goodness_of_fit_ref   1.26
_refine_ls_number_constraints    0
_refine_ls_number_parameters     73
_refine_ls_number_reflns         643
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0966
_refine_ls_shift/su_max          0.0482
_refine_ls_shift/su_mean         0.0101
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0673
_reflns_number_gt                643
_reflns_number_total             9728
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yu5011.cif
_cod_data_source_block           VI
_cod_depositor_comments
'Adding full bibliography for 1545111--1545116.cif.'
_cod_original_formula_sum        Ba1
_cod_database_code               1545116