A synchrotron study of Ba~5~Ta~2~Cl~2~O~9~
Barnes, Andrew D. J.; Francesconi, M. Grazia; Prior, Timothy J.; Acta Crystallographica Section E 63 (2007) i127–i128; doi:10.1107/S1600536807016790

data_2213597
_publ_section_title
;
 A synchrotron study of Ba~5~Ta~2~Cl~2~O~9~
;
_journal_coeditor_code           WM2105
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i127
_journal_page_last               i128
_journal_paper_doi               10.1107/S1600536807016790
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Ba5 Ta2 Cl2 O9'
_chemical_formula_structural     'Ba5 Ta2 Cl2 O9'
_chemical_formula_sum            'Ba5 Cl2 O9 Ta2'
_chemical_formula_weight         1263.50
_chemical_name_systematic
;
Pentabarium ditantalum dichloride nonaoxide
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   5.9787(3)
_cell_length_b                   5.9787(3)
_cell_length_c                   24.796(3)
_cell_measurement_reflns_used    1215
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.67
_cell_measurement_theta_min      4.711
_cell_volume                     767.58(11)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    'WinGX (Farrugia, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS Station 16.2SMX'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.78480
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            5409
_diffrn_reflns_theta_full        29.34
_diffrn_reflns_theta_max         29.34
_diffrn_reflns_theta_min         4.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    27.175
_exptl_absorpt_correction_T_max  0.665
_exptl_absorpt_correction_T_min  0.337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    5.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.926
_refine_diff_density_min         -2.878
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         351
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.018P)^2^+39.7853P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                317
_reflns_number_total             351
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2105.cif
_cod_data_source_block           I
_cod_original_cell_volume        767.59(10)
_cod_database_code               2213597
_cod_database_fobs_code          2213597