Octabutylbis[μ~2~-4-(diethylamino)benzoato-κ^2^<i>O</i>:<i>O</i>']bis[4-(diethylamino)benzoato-κ<i>O</i>]di-μ~3~-oxido-tetratin(IV)
Win, Yip-Foo; Choong, Chen-Shang; Ha, Sie-Tiong; Yeap, Chin Sing; Fun, Hoong-Kun; Acta Crystallographica Section E 67 (2011) m1018–m1019; doi:10.1107/S1600536811025360

data_2231342
_publ_section_title
;
 Octabutylbis[\m~2~-4-(diethylamino)benzoato-\k^2^<i>O</i>:<i>O</i>']bis[4-(diethylamino)benzoato-\k<i>O</i>]di-\m~3~-oxido-tetratin(IV)
;
_journal_coeditor_code           WM2503
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1018
_journal_page_last               m1019
_journal_paper_doi               10.1107/S1600536811025360
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Sn4 (C4 H9)8 (C11 H14 N O2)4 O2]'
_chemical_formula_moiety         'C76 H128 N4 O10 Sn4'
_chemical_formula_sum            'C76 H128 N4 O10 Sn4'
_chemical_formula_weight         1732.58
_chemical_name_systematic
;
Octabutylbis[\m~2~-4-(diethylamino)benzoato-\k^2^<i>O</i>:<i>O</i>']bis[4-
(diethylamino)benzoato-\k<i>O</i>]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                102.3740(10)
_cell_angle_beta                 90.1000(10)
_cell_angle_gamma                92.1640(10)
_cell_formula_units_Z            2
_cell_length_a                   11.73940(10)
_cell_length_b                   14.44490(10)
_cell_length_c                   24.3248(3)
_cell_measurement_reflns_used    9838
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      30.05
_cell_measurement_theta_min      2.21
_cell_volume                     4025.96(7)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Bruker SMART APEXII 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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            52692
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.282
_exptl_absorpt_correction_T_max  0.8825
_exptl_absorpt_correction_T_min  0.6974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.273
_refine_diff_density_min         -1.970
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         15818
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0261P)^2^+6.8533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0725
_reflns_number_gt                13267
_reflns_number_total             15818
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2503.cif
_cod_data_source_block           I
_cod_database_code               2231342
_cod_database_fobs_code          2231342