Bis(μ~2~-4-amino-3-nitrobenzoato)bis(4-amino-3-nitrobenzoato)octabutyldi-μ~3~-oxido-tetratin(IV)
Win, Yip-Foo; Choong, Chen-Shang; Teoh, Siang-Guan; Goh, Jia Hao; Fun, Hoong-Kun; Acta Crystallographica Section E 66 (2010) m1406–m1407; doi:10.1107/S1600536810040146

data_2227429
_publ_section_title
;
 Bis(\m~2~-4-amino-3-nitrobenzoato)bis(4-amino-3-nitrobenzoato)octabutyldi-\m~3~-oxido-tetratin(IV)
;
_journal_coeditor_code           FJ2350
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1406
_journal_page_last               m1407
_journal_paper_doi               10.1107/S1600536810040146
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Sn4 (C4 H9)8 (C7 H5 N2 O4)4 O2]'
_chemical_formula_moiety         'C60 H92 N8 O18 Sn4'
_chemical_formula_sum            'C60 H92 N8 O18 Sn4'
_chemical_formula_weight         1688.18
_chemical_name_systematic
;
Bis(\m~2~-4-amino-3-nitrobenzoato)bis(4-amino-3-nitrobenzoato)octabutyldi-
\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                76.256(2)
_cell_angle_beta                 67.445(2)
_cell_angle_gamma                66.108(2)
_cell_formula_units_Z            1
_cell_length_a                   11.9585(9)
_cell_length_b                   13.0679(10)
_cell_length_c                   13.1897(10)
_cell_measurement_reflns_used    5645
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      33.15
_cell_measurement_theta_min      3.43
_cell_volume                     1732.1(2)
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type
;
Bruker APEXII DUO CCD area-detector
;
_diffrn_measurement_method       '\f and \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  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32184
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         31.50
_diffrn_reflns_theta_min         1.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.497
_exptl_absorpt_correction_T_max  0.9116
_exptl_absorpt_correction_T_min  0.7579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.063
_refine_diff_density_max         1.255
_refine_diff_density_min         -1.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         11359
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0611P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1163
_reflns_number_gt                8603
_reflns_number_total             11359
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2350.cif
_cod_data_source_block           I
_cod_database_code               2227429
_cod_database_fobs_code          2227429