Solution and refinement of the crystal structure of Bi~7~Ta~3~O~18~
Ling, C. D.; Schmid, S.; Withers, R. L.; Thompson, J. G.; Ishizawa, N.; Kishimoto, S; Acta Crystallographica Section B 55 (1999) 157–164; doi:10.1107/S0108768198011148

data_2003076
_publ_section_title
;
 Solution and refinement of the crystal structure of Bi~7~Ta~3~O~18~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              157
_journal_page_last               164
_journal_paper_doi               10.1107/S0108768198011148
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'Bi7 O18 Ta3'
_chemical_formula_weight         2293.71
_chemical_name_systematic        'bismuth tantalum oxide'
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'C 1'
_space_group_name_H-M_alt        'C 1'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.086(6)
_cell_angle_beta                 109.127(6)
_cell_angle_gamma                90.043(6)
_cell_formula_units_Z            4
_cell_length_a                   34.005(3)
_cell_length_b                   7.6024(4)
_cell_length_c                   6.6358(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      37.98
_cell_measurement_theta_min      22.76
_cell_volume                     1620.8(2)
_computing_data_reduction        xtal_DIFDAT_SORTRF_ADDREF_ABSORB
_computing_molecular_graphics    xtal
_computing_publication_material  xtal_CIFIO
_computing_structure_refinement  xtal_LSLS
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device       Tsukuba
_diffrn_radiation_monochromator  Si
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.9580(4)
_diffrn_reflns_av_R_equivalents  .023
_diffrn_reflns_av_sigmaI/netI    .049
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            17604.000000000
_diffrn_reflns_reduction_process equatorial_monochr_Lp
_diffrn_reflns_theta_max         50.
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    85.4
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.277
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    9.4
_exptl_crystal_description       plate
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.002
_refine_diff_density_max         5.80
_refine_diff_density_min         -5.61
_refine_ls_extinction_coef       183E1(3)
_refine_ls_extinction_method     'Zachariasen (1968)'
_refine_ls_goodness_of_fit_obs   1.2490
_refine_ls_matrix_type           full
_refine_ls_number_constraints    1
_refine_ls_number_parameters     327
_refine_ls_number_reflns         11796.000000000
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_obs          0.0386
_refine_ls_shift/esd_max         .00118
_refine_ls_shift/esd_mean        .00019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/\s^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0337
_reflns_number_observed          11796.000000000
_reflns_number_total             13798.000000000
_reflns_observed_criterion       refl_observed_if_Fsqd_>_3.000_sigma(Fsqd)
_cod_data_source_file            os0006.cif
_cod_data_source_block           xtl
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_matrix_type' tag value 'Full_matrix' was replaced with
'full' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/\s^2^' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w=1/\s^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     'C 1'
_cod_database_code               2003076