Redetermination of the crystal structure of di-methyl-bis-[2,4-penta-nedionato(1-)-κ<sup>2</sup><i>O</i><sup>2</sup>,<i>O</i><sup>4</sup>]tin(IV).
Reuter, Hans; Reichelt, Martin; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 472–475; doi:10.1107/S2056989017003206

data_2311359
_publ_section_title
;
 Redetermination of the crystal structure of
 di-methyl-bis-[2,4-penta-nedionato(1-)-\k<sup>2</sup><i>O</i><sup>2</sup>,<i>O</i><sup>4</sup>]tin(IV).
;
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              472
_journal_page_last               475
_journal_paper_doi               10.1107/S2056989017003206
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Sn (C H3)2 (C5 H7 O2)2]'
_chemical_formula_moiety         'C12 H20 O4 Sn'
_chemical_formula_sum            'C12 H20 O4 Sn'
_chemical_formula_weight         346.97
_chemical_name_systematic
;
Dimethylbis[2,4-pentanedionato(1-)-\k^2^<i>O</i>^2^,<i>O</i>^4^]tin(IV)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 104.709(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.7693(4)
_cell_length_b                   13.8357(7)
_cell_length_c                   7.6661(4)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.54
_cell_measurement_theta_min      2.94
_cell_volume                     694.46(7)
_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 1.000
_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  0.0241
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            21644
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.993
_diffrn_reflns_theta_min         2.945
_exptl_absorpt_coefficient_mu    1.840
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_correction_T_min  0.616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_description       prism
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.158
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1672
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0162
_refine_ls_R_factor_gt           0.0129
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0135P)^2^+0.3830P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0320
_refine_ls_wR_factor_ref         0.0336
_reflns_number_gt                1456
_reflns_number_total             1672
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5370sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2311359
_shelx_estimated_absorpt_t_min   0.616
_shelx_estimated_absorpt_t_max   0.760
_shelx_hkl_checksum              35652
_shelx_res_checksum              730