Octabutylbis(μ~2~-2-chloro-5-nitrobenzoato)bis(2-chloro-5-nitrobenzoato)di-μ~3~-oxido-tetratin(IV)
Win, Yip-Foo; Choong, Chen-Shang; Ha, Sie-Tiong; Goh, Jia Hao; Fun, Hoong-Kun; Acta Crystallographica Section E 66 (2010) m1698–m1699; doi:10.1107/S1600536810049317

data_2228490
_publ_section_title
;
 Octabutylbis(\m~2~-2-chloro-5-nitrobenzoato)bis(2-chloro-5-nitrobenzoato)di-\m~3~-oxido-tetratin(IV)
;
_journal_coeditor_code           NG5076
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1698
_journal_page_last               m1699
_journal_paper_doi               10.1107/S1600536810049317
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Sn4 (C4 H9)8 (C7 H3 Cl N O4)4 O2]'
_chemical_formula_moiety         'C30 H42 Cl2 N2 O9 Sn2'
_chemical_formula_sum            'C30 H42 Cl2 N2 O9 Sn2'
_chemical_formula_weight         882.94
_chemical_name_systematic
;
Octabutylbis(\m~2~-2-chloro-5-nitrobenzoato)bis(2-chloro-5-nitrobenzoato)di-
\m~3~-oxido-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                61.523(2)
_cell_angle_beta                 87.345(2)
_cell_angle_gamma                63.252(2)
_cell_formula_units_Z            2
_cell_length_a                   13.2278(14)
_cell_length_b                   13.2554(14)
_cell_length_c                   13.3279(13)
_cell_measurement_reflns_used    8142
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.90
_cell_measurement_theta_min      2.96
_cell_volume                     1791.7(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type
;
Bruker APEXII DUO 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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21637
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.594
_exptl_absorpt_correction_T_max  0.8672
_exptl_absorpt_correction_T_min  0.6728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.092
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.879
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         7668
_refine_ls_number_restraints     221
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0196P)^2^+2.5482P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                6167
_reflns_number_total             7668
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng5076.cif
_cod_data_source_block           I
_cod_database_code               2228490
_cod_database_fobs_code          2228490