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_2101622
_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            'Nb2.11 O14 Sb3.89 Ti'
_chemical_formula_weight         941.5
_chemical_name_systematic        'Antimony niobium 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                 91.020(9)
_cell_angle_gamma                90.000(9)
_cell_formula_units_Z            4
_cell_length_a                   5.5190(6)
_cell_length_b                   4.8650(5)
_cell_length_c                   40.256(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.86
_cell_measurement_theta_min      11.61
_cell_volume                     1080.70(19)
_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  .028
_diffrn_reflns_av_sigmaI/netI    .033
_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            5060
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         35
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.63
_exptl_absorpt_correction_T_max  .7913
_exptl_absorpt_correction_T_min  .1470
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    5.79
_exptl_crystal_description       plate
_exptl_crystal_F_000             1675.6
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.018
_refine_diff_density_max         7.00
_refine_diff_density_min         -5.22
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       142E1(12)
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   4.121
_refine_ls_goodness_of_fit_obs   4.238
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     99
_refine_ls_number_reflns         2151
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .062
_refine_ls_R_factor_obs          .047
_refine_ls_shift/esd_max         .002
_refine_ls_shift/esd_mean        .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .035
_refine_ls_wR_factor_obs         .034
_reflns_number_observed          2151
_reflns_number_total             2375
_reflns_observed_criterion       refl_observed_if_F____>_.000_sigma(F___)
_cod_data_source_file            br0050.cif
_cod_data_source_block           sbnbti
_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        1080.7(2)
_cod_original_sg_symbol_H-M      'A 2/a'
_cod_original_formula_sum        'Sb3.89 Nb2.11 Ti1 O14'
_cod_database_code               2101622