Synthesis, structure, and photocatalysis in a new structural variant of the Aurivillius phase: LiBi4M3O14 (M = Nb, Ta).
Muktha, B.; Priya, M. H.; Madras, Giridhar; Guru Row, T. N.; The journal of physical chemistry. B 109 (2005) 11442–11449; doi:10.1021/jp051228h

data_1517070
_publ_section_title
;
 Synthesis, structure, and photocatalysis in a new structural variant of
 the Aurivillius phase: LiBi4M3O14 (M = Nb, Ta).
;
_journal_issue                   23
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              11442
_journal_page_last               11449
_journal_paper_doi               10.1021/jp051228h
_journal_volume                  109
_journal_year                    2005
_chemical_compound_source        'see text'
_chemical_formula_moiety         'Bi36 O126 Ta27'
_chemical_formula_sum            'Bi16 O56 Ta12'
_chemical_formula_weight         6411.08
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   ' ?               '
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 101.477(3)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   13.016(2)
_cell_length_b                   7.5832(14)
_cell_length_c                   12.226(2)
_cell_measurement_reflns_used    3337
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3.1
_cell_volume                     1182.6(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3337
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    87.013
_exptl_absorpt_correction_T_max  0.0275
_exptl_absorpt_correction_T_min  0.0091
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    9.002
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       cylindrical
_exptl_crystal_F_000             2652
_exptl_crystal_size_max          0.084
_exptl_crystal_size_mid          0.0738
_exptl_crystal_size_min          0.0625
_exptl_crystal_size_rad          0.04
_refine_diff_density_max         8.522
_refine_diff_density_min         -12.827
_refine_diff_density_rms         1.585
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.083
_refine_ls_R_factor_gt           0.078
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1534P)^2^+0.0248P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.196
_refine_ls_wR_factor_ref         0.200
_reflns_number_gt                1184
_reflns_number_total             1365
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lb4t3.cif
_cod_data_source_block           l2b4t_m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1517070