Crystal structure of <i>catena</i>-poly[[aquadi-<i>n</i>-propyltin(IV)]-μ-oxalato]
Reichelt, Martin; Reuter, Hans; Acta Crystallographica Section E 70 (2014) 87–90; doi:10.1107/S1600536814015372

data_2239799
_publ_section_title
;
 Crystal structure of
 <i>catena</i>-poly[[aquadi-<i>n</i>-propyltin(IV)]-\m-oxalato]
;
_journal_coeditor_code           WM5030
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              87
_journal_page_last               90
_journal_paper_doi               10.1107/S1600536814015372
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Sn (C3 H7)2 (C2 O4) (H2 O)]'
_chemical_formula_moiety         'C8 H16 O5 Sn'
_chemical_formula_sum            'C8 H16 O5 Sn'
_chemical_formula_weight         310.90
_chemical_name_systematic
;
<i>catena</i>-Poly[[aquadi-<i>n</i>-propyltin(IV)]-\m-oxalato]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.772(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.6490(8)
_cell_length_b                   6.4457(3)
_cell_length_c                   11.5438(6)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.71
_cell_measurement_theta_min      2.74
_cell_volume                     1106.02(10)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'SMART (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  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0623
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19736
_diffrn_reflns_theta_full        27.98
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    2.305
_exptl_absorpt_correction_T_max  0.8107
_exptl_absorpt_correction_T_min  0.6569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.486
_refine_diff_density_min         -0.907
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         1327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0357P)^2^+0.0580P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0576
_reflns_number_gt                1255
_reflns_number_total             1327
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm5030sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        1106.02(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2239799
_cod_database_fobs_code          2239799