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_7108062
_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_sum            'C224 H274 Bi38 O131 S24'
_chemical_formula_weight         13773.11
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 91.452(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   22.5150(12)
_cell_length_b                   24.2440(4)
_cell_length_c                   31.4000(6)
_cell_measurement_reflns_used    99637
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      1.38
_cell_volume                     17134.3(10)
_computing_cell_refinement       XDS
_computing_data_collection       BlueIce
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'ADSC Quantum 210r CCD'
_diffrn_measurement_method       '\f scan'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         'MX1 beamline, Australian Synchrotron'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            122277
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         1.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    19.658
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             12408
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         6.346
_refine_diff_density_min         -5.552
_refine_diff_density_rms         0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1922
_refine_ls_number_reflns         33883
_refine_ls_number_restraints     178
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0685P)^2^+288.1185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1347
_reflns_number_gt                29917
_reflns_number_total             33883
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc33495j.txt
_cod_data_source_block           mb529
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7108062