The modulated structure of Ba~0.39~Sr~0.61~Nb~2~O~6~. I. Harmonic solution
Woike, Theo; Petříček, Václav; Dušek, Michal; Hansen, Niels K.; Fertey, Pierre; Lecomte, Claude; Arakcheeva, Alla; Chapuis, Gervais; Imlau, Mirco; Pankrath, Rainer; Acta Crystallographica Section B 59 (2003) 28–35; doi:10.1107/S0108768102021341

data_2103856
_publ_section_title
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 The modulated structure of Ba~0.39~Sr~0.61~Nb~2~O~6~. I. Harmonic
 solution
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_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              28
_journal_page_last               35
_journal_paper_doi               10.1107/S0108768102021341
_journal_volume                  59
_journal_year                    2003
_chemical_formula_sum            'Ba0.39 Nb2 O6 Sr0.61'
_chemical_formula_weight         388.8
_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                   12.4566(9)
_cell_length_b                   12.4566(9)
_cell_length_c                   7.8698(6)
_cell_volume                     1221.13(16)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            27797
_diffrn_reflns_theta_max         32.04
_diffrn_reflns_theta_min         6.10
_exptl_absorpt_coefficient_mu    14.307
_exptl_absorpt_correction_T_max  0.0883
_exptl_absorpt_correction_T_min  0.0581
_exptl_absorpt_correction_type   analytical
_exptl_crystal_density_diffrn    5.2856(7)
_exptl_crystal_density_meas      5.286(3)
_exptl_crystal_density_method    'flotation method'
_exptl_crystal_description       sphere
_exptl_crystal_F_000             1753
_exptl_crystal_size_rad          '0.13 mm'
_refine_diff_density_max         3.39
_refine_diff_density_min         -4.67
_refine_ls_extinction_coef       0.289379
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   2.82
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2569
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.0411
_refine_ls_shift/su_mean         0.0027
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.000025F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0575
_reflns_number_gt                2569
_reflns_number_total             5214
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            sn0027.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Analytical' changed to
'analytical' 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 'Analytical' changed to
'analytical' 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               2103856