Modulated structure of potassium sodium strontium barium niobates (KNSBN): harmonic solution
Surmin, Audrey; Fertey, Pierre; Schaniel, Dominik; Woike, Theo; Acta Crystallographica Section B 62 (2006) 228–235; doi:10.1107/S0108768106001510

data_2100429
_publ_section_title
;
 Modulated structure of potassium sodium strontium barium niobates
 (KNSBN): harmonic solution
;
_journal_coeditor_code           CK5014
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              228
_journal_page_last               235
_journal_paper_doi               10.1107/S0108768106001510
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'Ba0.26 K0.09 Na0.08 Nb2 O6 Sr0.67'
_chemical_formula_weight         381.6
_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
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_cell_length_b                   12.4292(8)
_cell_length_c                   7.8524(3)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    293
_cell_modulation_dimension       2
_cell_volume                     1213.08(12)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Nonius CCD'
_diffrn_measurement_method       'w scan, intergration method'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_index_m_1_max 1
_diffrn_reflns_limit_index_m_1_min -1
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_diffrn_reflns_limit_index_m_2_min -1
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_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_theta_max         40.46
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    14.106
_exptl_absorpt_correction_T_max  0.152
_exptl_absorpt_correction_T_min  0.106
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   '(Jana2000; Petricek and Dusek, 2000)'
_exptl_crystal_colour            transparent
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_exptl_crystal_description       Sphere
_exptl_crystal_F_000             1719
_exptl_crystal_size_rad          0.117
_refine_diff_density_max         3.07
_refine_diff_density_min         -5.07
_refine_ls_extinction_coef       0.069(3)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   2.32
_refine_ls_number_parameters     129
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_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.0059
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0004F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0743
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_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ck5014.cif
_cod_data_source_block           (KNSBN72)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Sphere' changed to 'sphere'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Sphere' changed to 'sphere'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2100429
_cod_database_fobs_code          2100429