Superspace-symmetry determination and multidimensional refinement of the incommensurately modulated structure of natural fresnoite
L. Bindi; M. Dusek; V. Petricek; P. Bonazzi; Acta Crystallographica Section B 62 (2006) 1031–1037; doi:10.1107/S0108768106030059

data_2100690
_publ_section_title
;
 Superspace-symmetry determination and multidimensional refinement of
 the incommensurately modulated structure of natural fresnoite
;
_journal_coeditor_code           CK5019
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1031
_journal_page_last               1037
_journal_paper_doi               10.1107/S0108768106030059
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'Ba2 O8 Si2 Ti'
_chemical_formula_weight         506.7
_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            4
_cell_length_a                   8.5353
_cell_length_b                   8.5353
_cell_length_c                   10.4128
_cell_measurement_reflns_used    20966
_cell_measurement_temperature    110
_cell_measurement_theta_max      36.15
_cell_measurement_theta_min      3.16
_cell_modulation_dimension       2
_cell_volume                     758.586
_computing_cell_refinement       'CrysalisPro RED (Oxford diffraction, 2005)'
_computing_data_collection       'CrysalisPro CCD (Oxford diffraction, 2005)'
_computing_data_reduction        'CrysalisPro RED (Oxford diffraction, 2005)'
_computing_publication_material
'(Jana2000; Petricek, Dusek and Palatinus, 2000)'
_computing_structure_refinement
'(Jana2000; Petricek, Dusek and Palatinus, 2000)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_ambient_temperature      110
_diffrn_detector_area_resol_mean 8.3438
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 36.15
_diffrn_measurement_device_type  'O110rd Diffraction CCD'
_diffrn_measurement_method
'Rotation method data acquisition using \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0064
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_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       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            43094
_diffrn_reflns_theta_full        28.61
_diffrn_reflns_theta_max         36.15
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    11.67
_exptl_absorpt_correction_T_max  0.520
_exptl_absorpt_correction_T_min  0.314
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'(Jana2000; Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.4354
_exptl_crystal_description       irregular
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.0913
_exptl_crystal_size_mid          0.0566
_exptl_crystal_size_min          0.0300
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.32
_refine_ls_abs_structure_details
;
The absolute configuration was determined by the refinement of the twin
fraction (Flack, 1983)  of two domains related by the
inversion center in the refinement program Jana2000
(Petricek and Dusek, 2000).
;
_refine_ls_abs_structure_Flack   0.932(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.94
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3452
_refine_ls_R_factor_all          0.0173
_refine_ls_R_factor_gt           0.0123
_refine_ls_shift/su_max          0.0276
_refine_ls_shift/su_mean         0.0030
_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          0.0173
_refine_ls_wR_factor_ref         0.0179
_reflns_number_gt                2554
_reflns_number_total             3452
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ck5019.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
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 'Gaussian' changed to
'gaussian' 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_original_cell_volume        758.5865
_cod_original_formula_sum        'Ba2 O8 Si2 Ti1'
_cod_database_code               2100690