Sulfonato-encapsulated bismuth(III) oxido-clusters from Bi2O3 in water under mild conditions
Philip C. Andrews; Madleen Busse; Peter C. Junk; Craig M. Forsyth; Roshani Peiris; Chem.Commun. 48 (2012) 7583–; doi:10.1039/c2cc33495j

data_7108061
_publ_section_title
;
 Sulfonato-encapsulated bismuth(III) oxido-clusters from Bi2O3 in water
 under mild conditions
;
_journal_name_full               Chem.Commun.
_journal_page_first              7583
_journal_paper_doi               10.1039/c2cc33495j
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'Bi6 H16 N6 O26 S6, H2 O'
_chemical_formula_sum            'Bi6 H18 N6 O27 S6'
_chemical_formula_weight         1980.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   14.7996(2)
_cell_length_b                   14.7996(2)
_cell_length_c                   11.1737(3)
_cell_measurement_reflns_used    2831
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      31.5810
_cell_measurement_theta_min      2.4133
_cell_volume                     2119.47(7)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_molecular_graphics    X-Seed
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.3389
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5418
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         31.65
_diffrn_reflns_theta_min         2.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    37.830
_exptl_absorpt_correction_T_max  0.134
_exptl_absorpt_correction_T_min  0.055
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2610
_exptl_crystal_size_max          0.0958
_exptl_crystal_size_mid          0.0939
_exptl_crystal_size_min          0.0857
_refine_diff_density_max         1.300
_refine_diff_density_min         -2.529
_refine_diff_density_rms         0.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1455
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0129P)^2^+37.1168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0523
_reflns_number_gt                1346
_reflns_number_total             1455
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc33495j.txt
_cod_data_source_block           rp_2ab
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7108061