Octa-<i>n</i>-butylbis(μ~2~-4-chloro-3,5-dinitrobenzoato-κ^2^<i>O</i>:<i>O</i>')bis(4-chloro-3,5-dinitrobenzoato-κ<i>O</i>)di-μ~3~-oxo-tetratin(IV)
Aziz-ur-Rehman; Shahzadi, Saira; Ali, Saqib; Helliwell, Madeleine; Acta Crystallographica Section E 62 (2006) m1734–m1736; doi:10.1107/S1600536806024627

data_2209964
_publ_section_title
Octa-<i>n</i>-butylbis(\m~2~-4-chloro-3,5-dinitrobenzoato-\k^2^<i>O</i>:<i>O</i>')bis(4-chloro-3,5-dinitrobenzoato-\k<i>O</i>)di-\m~3~-oxo-tetratin(IV)
_journal_coeditor_code           OB2032
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1734
_journal_page_last               m1736
_journal_paper_doi               10.1107/S1600536806024627
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Sn4 O2 (C7 H2 Cl N2 O6)4 (C4 H9)8]'
_chemical_formula_moiety         'C60 H80 Cl4 N8 O26 Sn4'
_chemical_formula_sum            'C60 H80 Cl4 N8 O26 Sn4'
_chemical_formula_weight         1945.88
_chemical_name_systematic
;
Octa-n-butylbis(\m~2~-4-chloro-3,5-dinitrobenzoato-\k^2^O:O')bis(4-chloro-
3,5-dinitrobenzoato-\kO)di-\m~3~-oxo-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
_cell_angle_alpha                104.5970(10)
_cell_angle_beta                 110.7700(10)
_cell_angle_gamma                95.9600(10)
_cell_formula_units_Z            1
_cell_length_a                   12.1784(11)
_cell_length_b                   12.5143(12)
_cell_length_c                   13.5682(12)
_cell_measurement_reflns_used    7196
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.50
_cell_volume                     1827.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART 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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14580
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    1.581
_exptl_absorpt_correction_T_max  0.7428
_exptl_absorpt_correction_T_min  0.5705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.608
_refine_diff_density_min         -1.470
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         7352
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0322
_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^)+(0.0514P)^2^+0.862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                6497
_reflns_number_total             7352
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob2032.cif
_cod_data_source_block           I
_cod_database_code               2209964
_cod_database_fobs_code          2209964