Sn(3) and Sn(10) sulfonate-oxide-hydroxide clusters with two different sulfonate binding modes.
Prabusankar, Ganesan; Jousseaume, Bernard; Toupance, Thierry; Allouchi, Hassan; Dalton transactions (Cambridge, England : 2003)  (2007) 3121–3123; doi:10.1039/b706377f

data_7005879
_publ_section_title
;
 Sn(3) and Sn(10) sulfonate-oxide-hydroxide clusters with two different
 sulfonate binding modes.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3121
_journal_page_last               3123
_journal_paper_doi               10.1039/b706377f
_journal_year                    2007
_chemical_formula_sum            'C87.5 H119.5 O16 S4 Sn3'
_chemical_formula_weight         1911.64
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.1887(3)
_cell_angle_beta                 99.7233(3)
_cell_angle_gamma                109.3132(3)
_cell_formula_units_Z            2
_cell_length_a                   14.53960(10)
_cell_length_b                   17.69610(10)
_cell_length_c                   18.87450(10)
_cell_measurement_temperature    150(2)
_cell_volume                     4473.59(5)
_computing_cell_refinement       'DENZO (Otwinowski & Miror, 1997)and COLLECT'
_computing_data_collection       'Kappa-CCD; COLLECT(Nonius, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_publication_material  'SHELXL-97 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0126
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40387
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    0.986
_exptl_absorpt_correction_T_max  0.7906
_exptl_absorpt_correction_T_min  0.5250
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   scalepack
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1973
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.614
_refine_diff_density_min         -1.208
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1000
_refine_ls_number_reflns         20465
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      5.638
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+9.9976P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0870
_reflns_number_gt                18693
_reflns_number_total             20465
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b706377f.txt
_cod_data_source_block           compound3a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C87.50 H119.50 O16 S4 Sn3'
_cod_database_code               7005879