Octabutyl-1κ^2^<i>C</i>,2κ^2^<i>C</i>,3κ^2^<i>C</i>,4κ^2^<i>C</i>-di-μ~2~-3,5-dinitrobenzoato-1:2κ^2^<i>O</i>:<i>O</i>';3:4κ^2^<i>O</i>:<i>O</i>'-bis(3,5-dinitrobenzoato)-1κ<i>O</i>,4κ<i>O</i>-di-μ~3~-oxo-1:2:3κ^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)
Fa-Hui Li; Han-Dong Yin; Zhong-Jun Gao; Da-Qi Wang; Acta Crystallographica Section E 62 (2006) m788–m790; doi:10.1107/S1600536806008567

data_2208604
_publ_section_title
Octabutyl-1\k^2^<i>C</i>,2\k^2^<i>C</i>,3\k^2^<i>C</i>,4\k^2^<i>C</i>-di-\m~2~-3,5-dinitrobenzoato-1:2\k^2^<i>O</i>:<i>O</i>';3:4\k^2^<i>O</i>:<i>O</i>'-bis(3,5-dinitrobenzoato)-1\k<i>O</i>,4\k<i>O</i>-di-\m~3~-oxo-1:2:3\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           HB2018
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m788
_journal_page_last               m790
_journal_paper_doi               10.1107/S1600536806008567
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Sn4 (C4 H9)8 (C7 H3 N2 O6)4 O2]'
_chemical_formula_moiety         'C60 H84 N8 O26 Sn4'
_chemical_formula_sum            'C60 H84 N8 O26 Sn4'
_chemical_formula_weight         1808.11
_chemical_name_systematic
;
Octabutyl-1\k^2^C,2\k^2^C,3\k^2^C,4\k^2^C-di-\m~2~-3,5-dinitrobenzoato-
1:2\k^2^O:O';3:4\k^2^O:O'-bis(3,5-dinitrobenzoato)-1\kO,4\kO-di-\m~3~-oxo-
1:2:3\k^3^O:O:O;2:3:4\k^3^O:O:O-tetratin(IV)
;
_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                68.892(3)
_cell_angle_beta                 78.297(3)
_cell_angle_gamma                80.285(3)
_cell_formula_units_Z            1
_cell_length_a                   10.705(2)
_cell_length_b                   13.333(3)
_cell_length_c                   14.360(3)
_cell_measurement_reflns_used    3347
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.976
_cell_measurement_theta_min      2.365
_cell_volume                     1862.0(7)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART 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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9788
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.406
_exptl_absorpt_correction_T_max  0.624
_exptl_absorpt_correction_T_min  0.564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.37
_refine_diff_density_max         1.028
_refine_diff_density_min         -0.933
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6473
_refine_ls_number_restraints     1138
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0481
_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^)+(0.0672P)^2^+5.5003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1486
_reflns_number_gt                4391
_reflns_number_total             6473
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2018.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2208604
_cod_database_fobs_code          2208604