Octa-<i>n</i>-butyl-1κ^2^<i>C</i>,2κ^2^<i>C</i>,3κ^2^,4κ^2^<i>C</i>-bis(μ-2,3-dibromopropionato)-1:2κ^2^<i>O</i>:<i>O</i>',3:4κ^2^<i>O</i>:<i>O</i>'-bis(2,3-dibromopropionato)-1κ<i>O</i>,3κ<i>O</i>-di-μ~3~-oxido-1:2:4κ^3^<i>O</i>:<i>O</i>:<i>O</i>,2:3:4κ^3^<i>O</i>:<i>O</i>:<i>O</i>-tetratin(IV)
Win, Yip Foo; Teoh, Siang Guan; Ha, Sie Tiong; Kia, Reza; Fun, Hoong-Kun; Acta Crystallographica Section E 64 (2008) m1572–m1573; doi:10.1107/S1600536808037513

data_2220297
_publ_section_title
Octa-<i>n</i>-butyl-1\k^2^<i>C</i>,2\k^2^<i>C</i>,3\k^2^,4\k^2^<i>C</i>-bis(\m-2,3-dibromopropionato)-1:2\k^2^<i>O</i>:<i>O</i>',3:4\k^2^<i>O</i>:<i>O</i>'-bis(2,3-dibromopropionato)-1\k<i>O</i>,3\k<i>O</i>-di-\m~3~-oxido-1:2:4\k^3^<i>O</i>:<i>O</i>:<i>O</i>,2:3:4\k^3^<i>O</i>:<i>O</i>:<i>O</i>-tetratin(IV)
_journal_coeditor_code           NG2514
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1572
_journal_page_last               m1573
_journal_paper_doi               10.1107/S1600536808037513
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Sn4 (C4 H9)8 (C3 H3 Br2 O2)4 O2]'
_chemical_formula_moiety         'C44 H84 Br8 O10 Sn4'
_chemical_formula_sum            'C44 H84 Br8 O10 Sn4'
_chemical_formula_weight         1887.15
_chemical_name_systematic
Octa-<i>n</i>-butyl-1\k^2^<i>C</i>,2\k^2^<i>C</i>,3\k^2^,4\k^2^<i>C</i>-bis(\m-2,3-dibromopropionato)-1:2\k^2^<i>O</i>:<i>O</i>',3:4\k^2^<i>O</i>:<i>O</i>'-bis(2,3-dibromopropionato)-1\k<i>O</i>,3\k<i>O</i>-di-\m~3~-oxido-1:2:4\k^3^<i>O</i>:<i>O</i>:<i>O</i>,2:3:4\k^3^<i>O</i>:<i>O</i>:<i>O</i>-tetratin(IV)
_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                 91.462(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.7495(4)
_cell_length_b                   20.6620(8)
_cell_length_c                   12.9684(5)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.62
_cell_measurement_theta_min      2.31
_cell_volume                     3147.3(2)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.,</i> 2003)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_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  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            51856
_diffrn_reflns_theta_full        34.01
_diffrn_reflns_theta_max         34.01
_diffrn_reflns_theta_min         1.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.693
_exptl_absorpt_correction_T_max  0.1884
_exptl_absorpt_correction_T_min  0.0881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.991
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.858
_refine_diff_density_min         -1.371
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         12752
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1257
_refine_ls_R_factor_gt           0.0566
_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^)+(0.051P)^2^+7.7627P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1435
_reflns_number_gt                6843
_reflns_number_total             12752
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2514.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2220297
_cod_database_fobs_code          2220297