Tetrakis[μ-3-(4-methylbenzoyl)propionato]-κ^4^<i>O</i>:<i>O</i>';κ^4^<i>O</i>:<i>O</i>-di-μ~3~-oxo-tetrakis[dibutyltin(IV)]
Tian, Lai-Jin; Zhang, Li-Ping; Sun, Yu-Xi; Liu, Xi-Cheng; Acta Crystallographica Section E 62 (2006) m3323–m3324; doi:10.1107/S1600536806047465

data_2211292
_publ_section_title
Tetrakis[\m-3-(4-methylbenzoyl)propionato]-\k^4^<i>O</i>:<i>O</i>';\k^4^<i>O</i>:<i>O</i>-di-\m~3~-oxo-tetrakis[dibutyltin(IV)]
_journal_coeditor_code           BI2090
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3323
_journal_page_last               m3324
_journal_paper_doi               10.1107/S1600536806047465
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Sn4 (C4 H9)8 (C11 H11 O3)4 O2]'
_chemical_formula_moiety         'C76 H116 O14 Sn4'
_chemical_formula_sum            'C76 H116 O14 Sn4'
_chemical_formula_weight         1728.45
_chemical_name_systematic
;
Tetrakis[\m-3-(4-methylbenzoyl)propionato]-\k^4^O:O';\k^4^O:O-di-\m~3~-oxo-
tetrakis[dibutyltin(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                70.392(2)
_cell_angle_beta                 87.612(2)
_cell_angle_gamma                74.361(2)
_cell_formula_units_Z            1
_cell_length_a                   12.0914(15)
_cell_length_b                   12.2993(16)
_cell_length_c                   15.0996(19)
_cell_measurement_reflns_used    3126
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.85
_cell_volume                     2034.1(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0134
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11699
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.270
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.493
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         7849
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0605P)^2^+0.6267P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1098
_reflns_number_gt                6090
_reflns_number_total             7849
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2090.cif
_cod_data_source_block           I
_cod_database_code               2211292
_cod_database_fobs_code          2211292