Incommensurate modulation of calcium barium niobate (CBN28 and Ce:CBN28)
Graetsch, Heribert A.; Pandey, Chandra Shekhar; Schreuer, Jürgen; Burianek, Manfred; Mühlberg, Manfred; Acta Crystallographica Section B 68 (2012) 101–106; doi:10.1107/S0108768111054863

data_2310054
_publ_section_title
;
 Incommensurate modulation of calcium barium niobate (CBN28 and
 Ce:CBN28)
;
_journal_coeditor_code           CK5044
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              101
_journal_page_last               106
_journal_paper_doi               10.1107/S0108768111054863
_journal_volume                  68
_journal_year                    2012
_chemical_formula_sum            'Ba0.72 Ca0.279 Nb2 O6'
_chemical_formula_weight         391.9
_chemical_name_systematic        ' ?'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   X4bm
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            10
_cell_length_a                   12.4529(4)
_cell_length_b                   12.4529(4)
_cell_length_c                   7.9242(6)
_cell_measurement_reflns_used    34896
_cell_measurement_temperature    295
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      2.86
_cell_modulation_dimension       2
_cell_volume                     1228.84(11)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec  8 2009,17:31:18)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec  8 2009,17:31:18)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec  8 2009,17:31:18)
;
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  Jana2006
_computing_structure_refinement  Jana2006
_computing_structure_solution    Jana2006
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean 8.2495
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_av_sigmaI/netI    0.0108
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_index_m_1_max 1
_diffrn_reflns_limit_index_m_1_min -1
_diffrn_reflns_limit_index_m_2_max 1
_diffrn_reflns_limit_index_m_2_min -1
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            34896
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    10.578
_exptl_absorpt_correction_T_max  0.426
_exptl_absorpt_correction_T_min  0.255
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec  8 2009,17:31:18) Analytical numeric absorption
correction using a multifaceted crystal model based on
expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.2937
_exptl_crystal_description       elliptical
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.1847
_exptl_crystal_size_mid          0.1755
_exptl_crystal_size_min          0.1157
_refine_diff_density_max         0.00
_refine_diff_density_min         -1.00
_refine_ls_abs_structure_details
'  1596 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.49(2)
_refine_ls_extinction_coef       63E1(3)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.65
_refine_ls_number_constraints    7
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3291
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.0289
_refine_ls_shift/su_mean         0.0020
_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          0.0403
_refine_ls_wR_factor_ref         0.0414
_reflns_number_gt                2925
_reflns_number_total             3291
_reflns_threshold_expression     I>3\s(I)
_cod_duplicate_entry             2310030
_cod_data_source_file            ck5044.cif
_cod_data_source_block           cbn
_cod_original_formula_sum        'Ba0.720 Ca0.279 Nb2 O6'
_cod_database_code               2310054