Bis(μ~2~-2-amino-5-nitrobenzoato)bis(2-amino-5-nitrobenzoato)octabutyldi-μ~3~-oxido-tetratin(IV)
Win, Yip-Foo; Choong, Chen-Shang; Teoh, Siang-Guan; Yeap, Chin Sing; Fun, Hoong-Kun; Acta Crystallographica Section E 67 (2011) m1114–m1115; doi:10.1107/S1600536811028212

data_2231168
_publ_section_title
;
 Bis(\m~2~-2-amino-5-nitrobenzoato)bis(2-amino-5-nitrobenzoato)octabutyldi-\m~3~-oxido-tetratin(IV)
;
_journal_coeditor_code           IS2746
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1114
_journal_page_last               m1115
_journal_paper_doi               10.1107/S1600536811028212
_journal_volume                  67
_journal_year                    2011
_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~-2-amino-5-nitrobenzoato)bis(2-amino-5-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                80.2890(10)
_cell_angle_beta                 74.9820(10)
_cell_angle_gamma                65.6310(10)
_cell_formula_units_Z            2
_cell_length_a                   14.3292(2)
_cell_length_b                   15.3691(2)
_cell_length_c                   18.2096(2)
_cell_measurement_reflns_used    9105
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      34.54
_cell_measurement_theta_min      2.32
_cell_volume                     3519.49(8)
_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
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type
;
Bruker SMART APEXII 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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            110407
_diffrn_reflns_theta_full        34.71
_diffrn_reflns_theta_max         34.71
_diffrn_reflns_theta_min         1.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.473
_exptl_absorpt_correction_T_max  0.8988
_exptl_absorpt_correction_T_min  0.5543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.668
_refine_diff_density_min         -1.476
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     906
_refine_ls_number_reflns         29672
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0254P)^2^+2.3280P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0728
_reflns_number_gt                23074
_reflns_number_total             29672
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2746.cif
_cod_data_source_block           I
_cod_database_code               2231168
_cod_database_fobs_code          2231168