Tetrakis(dipropylammonium) tetrakis(oxalato-κ^2^<i>O</i>^1^,<i>O</i>^2^)stannate(IV) monohydrate: a complex with an eight-coordinate Sn^IV^ atom
Gueye, Ndongo; Diop, Libasse; Stoeckli-Evans, Helen; Acta Crystallographica Section E 70 (2014) m49–m50; doi:10.1107/S160053681303496X

data_2239003
_publ_section_title
;
 Tetrakis(dipropylammonium)
 tetrakis(oxalato-\k^2^<i>O</i>^1^,<i>O</i>^2^)stannate(IV) monohydrate: a
 complex with an eight-coordinate Sn^IV^ atom
;
_journal_coeditor_code           WM2795
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m49
_journal_page_last               m50
_journal_paper_doi               10.1107/S160053681303496X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '(C6 H16 N)4 [Sn (C2 O4)4] , H2 O'
_chemical_formula_moiety         '4(C6 H16 N +), C8 O16 Sn 4-, H2 O'
_chemical_formula_sum            'C32 H66 N4 O17 Sn'
_chemical_formula_weight         897.57
_chemical_name_systematic
;
Tetrakis(dipropylammonium)
tetrakis(oxalato-\k^2^<i>O</i>^1^,<i>O</i>^2^)stannate(IV)
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           121
_space_group_name_Hall           'I -4 2'
_space_group_name_H-M_alt        'I -4 2 m'
_symmetry_space_group_name_Hall  'I -4 2'
_symmetry_space_group_name_H-M   'I -4 2 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.5996(6)
_cell_length_b                   14.5996(6)
_cell_length_c                   9.5718(4)
_cell_measurement_reflns_used    16495
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      1.97
_cell_volume                     2040.21(15)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2009)'
_computing_data_collection       'X-Area (Stoe & Cie, 2009)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2009)'
_computing_molecular_graphics
'PLATON  (Spek, 2009) and MERCURY (Macrae <i>et al.</i>, 2006)'
_computing_publication_material
;
SHELXL-2013 (Sheldrick, 2008), PLATON (Spek, 2009) and
Publcif (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS2'
_diffrn_measurement_method       '\f + \w scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9636
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.628
_diffrn_reflns_theta_min         1.973
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>MULscanABS</i> in <i>PLATON</i>; Spek, 2009)'
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       rod
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.618
_refine_ls_abs_structure_details
;
Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.45(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1030
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+1.5457P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0537
_reflns_number_gt                1027
_reflns_number_total             1030
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm2795sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        2040.21(19)
_cod_database_code               2239003
_cod_database_fobs_code          2239003
_shelx_hkl_checksum              4829
_shelx_res_checksum              84810
_shelxl_version_number           2.013