Superspace description of the crystal structures of Ca~<i>n~</i>(Nb,Ti)~<i>n~</i>O~3<i>n~+2</i> (<i>n</i> = 5 and 6)
Guevarra, Jonathan; van Smaalen, Sander; Schönleber, Andreas; Lichtenberg, Frank; Acta Crystallographica Section B 63 (2007) 183–189; doi:10.1107/S0108768107002340

data_2102788
_publ_section_title
;
 Superspace description of the crystal structures of
 Ca~<i>n~</i>(Nb,Ti)~<i>n~</i>O~3<i>n~+2</i> (<i>n</i> = 5 and 6)
;
_journal_coeditor_code           CK5021
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              183
_journal_page_last               189
_journal_paper_doi               10.1107/S0108768107002340
_journal_volume                  63
_journal_year                    2007
_chemical_formula_sum            'Ca3.429 Nb2.606 O11.429 Ti0.823'
_chemical_formula_weight         601.8
_chemical_name_systematic        ' ?'
_symmetry_cell_setting           monoclinic
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90.036(4)
_cell_formula_units_Z            1
_cell_length_a                   7.6805(3)
_cell_length_b                   5.3641(3)
_cell_length_c                   5.46530(10)
_cell_modulation_dimension       1
_cell_volume                     225.165(16)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      295
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    5.773
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    4.4367
_exptl_crystal_F_000             284
_refine_diff_density_max         1.62
_refine_diff_density_min         -1.31
_refine_ls_extinction_coef       0.053181
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   2.59
_refine_ls_number_parameters     162
_refine_ls_number_reflns         5863
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.0064
_refine_ls_shift/su_mean         0.0003
_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          0.0652
_refine_ls_wR_factor_ref         0.0666
_reflns_number_gt                5186
_reflns_number_total             5863
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ck5021.cif
_cod_data_source_block           Ca6_Nb,Ti6_O20
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'None' changed to 'none' 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 'None' changed to 'none'
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               2102788