Crystal structure of bis(benzoato-κ<i>O</i>)dibutyltin(IV), nBu~2~Sn(bzo)~2~
Reuter, Hans; Okio, Coco K. Y. A.; Acta Crystallographica Section E 72 (2016) 897–900; doi:10.1107/S2056989016008604

data_2241703
_publ_section_title
;
 Crystal structure of bis(benzoato-\k<i>O</i>)dibutyltin(IV),
 nBu~2~Sn(bzo)~2~
;
_journal_coeditor_code           ZL2663
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              897
_journal_page_last               900
_journal_paper_doi               10.1107/S2056989016008604
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Sn (C4 H9)2 (C7 H5 O2)2]'
_chemical_formula_sum            'C22 H28 O4 Sn'
_chemical_formula_weight         475.13
_chemical_name_systematic
;
Bis(benzoato-\k<i>O</i>)dibutyltin(IV)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 98.736(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6801(5)
_cell_length_b                   8.1098(3)
_cell_length_c                   22.6345(8)
_cell_measurement_reflns_used    8832
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      2.33
_cell_volume                     2119.14(14)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            148965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         2.335
_exptl_absorpt_coefficient_mu    1.229
_exptl_absorpt_correction_T_max  0.782
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       bloc
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.378
_exptl_crystal_size_mid          0.372
_exptl_crystal_size_min          0.210
_refine_diff_density_max         1.251
_refine_diff_density_min         -0.826
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         5116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.203
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0242P)^2^+3.7196P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0699
_reflns_number_gt                4751
_reflns_number_total             5116
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2663sup1.cif
_cod_data_source_block           I
_cod_database_code               2241703
_shelx_estimated_absorpt_t_min   0.654
_shelx_estimated_absorpt_t_max   0.782
_shelx_hkl_checksum              84160
_shelx_res_checksum              50942
_cod_database_fobs_code 2241703