Aquatrimethyl[2-(4-methylpyrimidin-2-ylsulfanyl)acetato-κ<i>O</i>]tin(IV)
Gao, Zhiqing; Zhang, Junhong; Hao, Xuyi; Wang, Daqi; Zhang, Tingting; Acta Crystallographica Section E 69 (2013) m313–; doi:10.1107/S1600536813012622

data_2238045
_publ_section_title
;
 Aquatrimethyl[2-(4-methylpyrimidin-2-ylsulfanyl)acetato-\k<i>O</i>]tin(IV)
;
_journal_coeditor_code           SU2595
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m313
_journal_paper_doi               10.1107/S1600536813012622
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Sn (C H3)3 (C7 H7 N2 O2 S) (H2 O)]'
_chemical_formula_moiety         'C10 H18 N2 O3 S Sn'
_chemical_formula_sum            'C10 H18 N2 O3 S Sn'
_chemical_formula_weight         365.01
_chemical_name_systematic
;
Aquatrimethyl[2-(4-methylpyrimidin-2-ylsulfanyl)acetato-\k<i>O</i>]tin(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 113.575(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7658(4)
_cell_length_b                   11.0901(4)
_cell_length_c                   18.8261(8)
_cell_measurement_reflns_used    2652
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.5437
_cell_measurement_theta_min      3.9828
_cell_volume                     1486.05(12)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2563
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Xcalibur (Eos, Gemini) <b>[CHECK! BRUKER SOFTWARE?]</b>'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8393
_diffrn_reflns_theta_full        67.25
_diffrn_reflns_theta_max         67.25
_diffrn_reflns_theta_min         4.74
_exptl_absorpt_coefficient_mu    15.003
_exptl_absorpt_correction_T_max  0.5852
_exptl_absorpt_correction_T_min  0.5208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.517
_refine_diff_density_min         -0.782
_refine_ls_extinction_coef       0.00176(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2664
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0753P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1318
_reflns_number_gt                2151
_reflns_number_total             2666
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2595.cif
_cod_data_source_block           I
_cod_original_cell_volume        1486.05(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238045
_cod_database_fobs_code          2238045