Na~3~Ca~2~TaO~6~, a rock-salt superstructure phase with a fully ordered cation arrangement
Yamane, Hisanori; Takahashi, Hiroki; Kajiwara, Takashi; Shimada, Masahiko; Acta Crystallographica Section C 56 (2000) 1177–1178; doi:10.1107/S0108270100009306

data_2011430
_publ_section_title
;
 Na~3~Ca~2~TaO~6~, a rock-salt superstructure phase with a fully
 ordered cation arrangement
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1177
_journal_page_last               1178
_journal_paper_doi               10.1107/S0108270100009306
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'Na3 Ca2 Ta O6'
_chemical_formula_structural     'Na3 Ca2 Ta O6'
_chemical_formula_sum            'Ca2 Na3 O6 Ta'
_chemical_formula_weight         426.08
_chemical_name_common            'sodium calcium tantalate'
_chemical_name_systematic
;
trisodium dicalcium tantalum hexoxide
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.5948(17)
_cell_length_b                   9.493(3)
_cell_length_c                   19.640(5)
_cell_measurement_reflns_used    1501
_cell_measurement_temperature    298(2)
_cell_volume                     1229.6(6)
_computing_cell_refinement       'SMART and SAINT'
_computing_data_collection       'SMART and SAINT (Bruker, 1997)'
_computing_data_reduction        'EXPREP (Bruker, 1997)'
_computing_molecular_graphics    'ATOMS (Dowty, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .024
_diffrn_reflns_av_sigmaI/netI    .0213
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            1891
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.90
_diffrn_standards_decay_%        .0
_exptl_absorpt_coefficient_mu    19.730
_exptl_absorpt_correction_T_max  .295
_exptl_absorpt_correction_T_min  .197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       granule
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          .10
_exptl_crystal_size_mid          .09
_exptl_crystal_size_min          .05
_refine_diff_density_max         .932
_refine_diff_density_min         -1.514
_refine_ls_extinction_coef       2E-5(3)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          .024
_refine_ls_R_factor_gt           .015
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0195P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .035
_reflns_number_gt                305
_reflns_number_total             361
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            oa1102.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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        1229.5(6)
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               2011430