Synthesis and structure refinement of a new type of layered intergrowth phase: Sb~3+<i>x~</i>Nb~3{-~<i>x</i>}TiO~14~ and Sb~3+<i>x~</i>Ta~3{-~<i>x</i>}TiO~14~
Ling, C. D.; Schmid, S.; Thompson, J. G.; Withers, R. L.; Sterns, M.; Acta Crystallographica Section B 52 (1996) 932–938; doi:10.1107/S0108768196008075

data_2101623
_publ_section_title
;
 Synthesis and structure refinement of a new type of layered
 intergrowth phase: Sb~3+<i>x~</i>Nb~3{-~<i>x</i>}TiO~14~ and
 Sb~3+<i>x~</i>Ta~3{-~<i>x</i>}TiO~14~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              932
_journal_page_last               938
_journal_paper_doi               10.1107/S0108768196008075
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'O14 Sb4.26 Ta1.74 Ti'
_chemical_formula_weight         1105.4
_chemical_name_systematic        'Antimony tantalum titanium oxide'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-A 2ya'
_symmetry_space_group_name_H-M   'A 1 2/a 1'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.000(9)
_cell_angle_beta                 91.080(9)
_cell_angle_gamma                90.000(9)
_cell_formula_units_Z            4
_cell_length_a                   5.4920(5)
_cell_length_b                   4.8370(5)
_cell_length_c                   40.165(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      24.70
_cell_measurement_theta_min      11.60
_cell_volume                     1066.79(18)
_computing_data_reduction        xtal_DIFDAT_ADDREF_ABSORB_SORTRF
_computing_molecular_graphics    xtal
_computing_publication_material  xtal_BONDLA_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Philips PW100'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  .041
_diffrn_reflns_av_sigmaI/netI    .056
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_number            4547
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         34.97
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    30.94
_exptl_absorpt_correction_T_max  .7878
_exptl_absorpt_correction_T_min  .4168
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    6.88
_exptl_crystal_description       plate
_exptl_crystal_F_000             1913.1
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.006
_refine_diff_density_max         10.252
_refine_diff_density_min         -6.841
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       139E2(9)
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   4.081
_refine_ls_goodness_of_fit_obs   4.504
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     64
_refine_ls_number_reflns         1912
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .075
_refine_ls_R_factor_obs          .063
_refine_ls_shift/esd_max         0.07
_refine_ls_shift/esd_mean        .703
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .081
_refine_ls_wR_factor_obs         .08
_reflns_number_observed          1912
_reflns_number_total             2346
_reflns_observed_criterion       refl_observed_if_F____>_.000_sigma(F___)
_cod_data_source_file            br0050.cif
_cod_data_source_block           sbtati
_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        1066.8(2)
_cod_original_sg_symbol_H-M      'A 2/a'
_cod_original_formula_sum        'Sb4.26 Ta1.74 Ti O14'
_cod_database_code               2101623