Crystal structure of 2-methyl-1<i>H</i>-imidazol-3-ium aquatrichlorido(oxalato-κ^2^<i>O</i>,<i>O</i>')stannate(IV)
Diop, Mouhamadou Birame; Diop, Libasse; Plasseraud, Laurent; Maris, Thierry; Acta Crystallographica Section E 71 (2015) 520–522; doi:10.1107/S2056989015005988

data_2240619
_publ_section_title
;
 Crystal structure of 2-methyl-1<i>H</i>-imidazol-3-ium
 aquatrichlorido(oxalato-\k^2^<i>O</i>,<i>O</i>')stannate(IV)
;
_journal_coeditor_code           WM5136
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              520
_journal_page_last               522
_journal_paper_doi               10.1107/S2056989015005988
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '(C4 H7 N2) [Sn (C2 O4) Cl3 (H2 O)]'
_chemical_formula_moiety         'C2 H2 Cl3 O5 Sn, C4 H7 N2'
_chemical_formula_sum            'C6 H9 Cl3 N2 O5 Sn'
_chemical_formula_weight         414.19
_chemical_name_systematic
;
2-Methyl-1<i>H</i>-imidazol-3-ium
aquatrichlorido(oxalato-\k^2^<i>O</i>,<i>O</i>')stannate(IV)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                80.856(8)
_cell_angle_beta                 83.946(9)
_cell_angle_gamma                86.587(8)
_cell_formula_units_Z            2
_cell_length_a                   7.4757(9)
_cell_length_b                   8.0857(10)
_cell_length_c                   11.2846(14)
_cell_measurement_reflns_used    2537
_cell_measurement_temperature    120
_cell_measurement_theta_max      53.249
_cell_measurement_theta_min      3.469
_cell_volume                     669.05(14)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
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SAINT (Bruker, 2014)
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_computing_molecular_graphics
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<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009) and Mercury (Macrae <i>et
al.</i>,
2008)
;
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<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009) and <i>publCIF</i>
(Westrip,
2010)
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_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.1123
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5497
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         56.115
_diffrn_reflns_theta_min         4.824
_exptl_absorpt_coefficient_mu    13.919
_exptl_absorpt_correction_T_max  0.2553
_exptl_absorpt_correction_T_min  0.1330
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_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    2.056
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.035
_refine_diff_density_max         2.098
_refine_diff_density_min         -1.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1622
_refine_ls_R_factor_gt           0.0615
_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^)+(0.0517P)^2^+1.7851P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1495
_reflns_number_gt                1604
_reflns_number_total             2520
_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_estimated_absorpt_t_min   0.573
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_cod_database_fobs_code 2240619