Organic-inorganic hybrid materials starting from the novel nanoscaled bismuth oxido methacrylate cluster [Bi38O45(OMc)24(DMSO)9].2DMSO.7H2O
Linda Miersch; Tobias Rüffer; Michael Mehring; Chem.Commun. 47 (2011) 6353–; doi:10.1039/C1CC11299F

data_7106469
_publ_section_title
;
 Organic-inorganic hybrid materials starting from the novel nanoscaled
 bismuth oxido methacrylate cluster [Bi38O45(OMc)24(DMSO)9].2DMSO.7H2O
;
_journal_name_full               Chem.Commun.
_journal_page_first              6353
_journal_paper_doi               10.1039/C1CC11299F
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C117.5 H184.5 Bi38 O110.25 S10.75'
_chemical_formula_weight         11647.04
_chemical_name_systematic
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?
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_atom_sites_solution_primary     direct
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_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.917(4)
_cell_angle_beta                 86.768(4)
_cell_angle_gamma                67.305(4)
_cell_formula_units_Z            2
_cell_length_a                   18.3720(7)
_cell_length_b                   21.0842(10)
_cell_length_c                   30.7821(15)
_cell_measurement_reflns_used    51923
_cell_measurement_temperature    110
_cell_measurement_theta_max      25.9999
_cell_measurement_theta_min      3.1348
_cell_volume                     10980.3(9)
_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.64 (release 22-03-2010 CrysAlis171 .NET)
(compiled Mar 22 2010,13:57:49)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.64 (release 22-03-2010 CrysAlis171 .NET)
(compiled Mar 22 2010,13:57:49)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.64 (release 22-03-2010 CrysAlis171 .NET)
(compiled Mar 22 2010,13:57:49)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0448
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_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
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_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            112217
_diffrn_reflns_theta_full        25.87
_diffrn_reflns_theta_max         25.87
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 20
_diffrn_standards_interval_time  10
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    30.512
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.21962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.64 (release 22-03-2010 CrysAlis171 .NET)
(compiled Mar 22 2010,13:57:49)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10195
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.480
_refine_diff_density_min         -2.786
_refine_diff_density_rms         0.326
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2542
_refine_ls_number_reflns         41802
_refine_ls_number_restraints     1035
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0863
_reflns_number_gt                30844
_reflns_number_total             41802
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc11299f.txt
_cod_data_source_block           lm51neu
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C117.50 H184.50 Bi38 O110.25 S10.75'
_cod_database_code               7106469