The crystal structure of Ca~7~Zr~7~Ta~6~O~36~ refined using synchrotron-radiation data
Schmid, Siegbert; Thompson, John G.; Withers, Ray L.; Ling, Christopher D.; Ishizawa, Nobuo; Kishimoto, Shunji; Acta Crystallographica Section B 55 (1999) 313–320; doi:10.1107/S0108768198014268

data_2003173
_publ_contact_author
;
   Dr Siegbert Schmid
   Research School of Chemistry
   Australian National University
   GPO Box 414
   Canberra ACT 2601
   Australia
;
_publ_section_title
;
 The crystal structure of Ca~7~Zr~7~Ta~6~O~36~ refined using
 synchrotron-radiation data
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              313
_journal_page_last               320
_journal_paper_doi               10.1107/S0108768198014268
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'Ca7 O36 Ta6 Zr7'
_chemical_formula_weight         2580.78
_chemical_name_systematic        calcium_zirconium_tantalum_oxide
_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'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            12
_cell_length_a                   36.3940(10)
_cell_length_b                   7.3674(5)
_cell_length_c                   31.006(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      24
_cell_measurement_theta_min      16.5
_cell_volume                     8313.6(8)
_computing_cell_refinement       'Tsukuba BL-14A software'
_computing_data_collection       'Tsukuba BL-14A software'
_computing_data_reduction        xtal_DIFDAT_ADDREF_SORTRF
_computing_molecular_graphics    crystalmaker
_computing_publication_material  xtal_BONDLA_CIFIO
_computing_structure_refinement  'xtal_CRYLSQ and RAELS95'
_computing_structure_solution    'xtal_GENTAN and SHELX-97'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       Tsukuba_BL14A
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  Si(111)_double_crystal
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           xray
_diffrn_radiation_wavelength     1.2682(4)
_diffrn_reflns_av_R_equivalents  .039
_diffrn_reflns_av_sigmaI/netI    .053
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            12337.000000000
_diffrn_reflns_reduction_process equatorial_monochr_Lp
_diffrn_reflns_theta_max         50.05
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200/100
_diffrn_standards_number         9
_exptl_absorpt_coefficient_mu    42.71
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    6.186
_exptl_crystal_description       square_prism
_exptl_crystal_F_000             13752
_exptl_crystal_size_max          0.015
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.006
_refine_diff_density_max         1.405
_refine_diff_density_min         -2.081
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.379
_refine_ls_goodness_of_fit_obs   1.508
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     195
_refine_ls_number_reflns         1299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .047
_refine_ls_R_factor_obs          .031
_refine_ls_shift/esd_max         .021
_refine_ls_shift/esd_mean        .004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .038
_refine_ls_wR_factor_obs         .034
_reflns_number_observed          1299
_reflns_number_total             1928
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            br0081.cif
_cod_data_source_block           final
_cod_original_cell_volume        8313.2(12)
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               2003173