Octa-<i>n</i>-butyl-1<i>{κ</i>}^2^<i>C</i>,2<i>{κ</i>}^2^<i>C</i>,3<i>{κ</i>}^2^<i>C</i>,4<i>{κ</i>}^2^<i>C</i>-tetrakis(<i>{μ</i>}-2-hydroxybenzoato)-1:2<i>{κ</i>}^2^<i>O</i>:<i>O</i>;2:3κ^2^<i>O</i>:<i>O</i>';3:4<i>{κ</i>}^2^<i>O</i>:<i>O</i>;1:4<i>{κ</i>}^2^<i>O</i>:<i>O</i>'-di-<i>{μ</i>}~3~-oxido-1:2:3<i>{κ</i>}^3^<i>O</i>:<i>O</i>:<i>O</i>;1:3:4<i>{κ</i>}^3^<i>O</i>:<i>O</i>:<i>O</i>-tetratin(IV)
Reisi, Reza; Siti Munirah, Shahirin; Misran, Misni; Lo, Kong Mun; Ng, Seik Weng; Acta Crystallographica Section E 64 (2008) m1103–; doi:10.1107/S1600536808023787

data_2219181
_publ_section_title
Octa-<i>n</i>-butyl-1<i>{\k</i>}^2^<i>C</i>,2<i>{\k</i>}^2^<i>C</i>,3<i>{\k</i>}^2^<i>C</i>,4<i>{\k</i>}^2^<i>C</i>-tetrakis(<i>{\m</i>}-2-hydroxybenzoato)-1:2<i>{\k</i>}^2^<i>O</i>:<i>O</i>;2:3\k^2^<i>O</i>:<i>O</i>';3:4<i>{\k</i>}^2^<i>O</i>:<i>O</i>;1:4<i>{\k</i>}^2^<i>O</i>:<i>O</i>'-di-<i>{\m</i>}~3~-oxido-1:2:3<i>{\k</i>}^3^<i>O</i>:<i>O</i>:<i>O</i>;1:3:4<i>{\k</i>}^3^<i>O</i>:<i>O</i>:<i>O</i>-tetratin(IV)
_journal_coeditor_code           TK2287
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1103
_journal_paper_doi               10.1107/S1600536808023787
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Sn4 (C4 H9)8 (C7 H5 O3)4 O2]'
_chemical_formula_moiety         'C60 H92 O14 Sn4'
_chemical_formula_sum            'C60 H92 O14 Sn4'
_chemical_formula_weight         1512.10
_chemical_name_systematic
;
Octa-<i>n</i>-butyl-\
1\k^2^<i>C</i>,2\k^2^<i>C</i>,3\k^2^<i>C</i>,4\k^2^<i>C</i>-
tetrakis(-\m-2-hydroxybenzoato)-1:2\k^2^<i>O</i>:<i>O</i>;2:3\k^2^<i>O</i>:
<i>O</i>';3:4\k^2^<i>O</i>:<i>O</i>;1:4\k^2^<i>O</i>:<i>O</i>'-di-
\m~3~-oxido-1:2:3\k^3^<i>O</i>:<i>O</i>:<i>O</i>;
1:3:4<i>k</i>^3^<i>O</i>:<i>O</i>:<i>O</i>-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                106.3000(10)
_cell_angle_beta                 92.5320(10)
_cell_angle_gamma                115.2040(10)
_cell_formula_units_Z            1
_cell_length_a                   11.4549(2)
_cell_length_b                   12.1610(2)
_cell_length_c                   13.4436(2)
_cell_measurement_reflns_used    8563
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.4
_cell_measurement_theta_min      2.1
_cell_volume                     1597.18(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_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  0.008
_diffrn_reflns_av_sigmaI/netI    0.016
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9253
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.6
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.605
_exptl_absorpt_correction_T_max  0.761
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.91
_refine_diff_density_min         -0.86
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.17
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         7210
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.17
_refine_ls_R_factor_all          0.022
_refine_ls_R_factor_gt           0.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0396P)^2^+0.6175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.053
_refine_ls_wR_factor_ref         0.067
_reflns_number_gt                6583
_reflns_number_total             7210
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2287.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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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               2219181
_cod_database_fobs_code          2219181