Aquadi-<i>n</i>-butyl(5-methylpyrazine-2-carboxylato)tin(IV) methanol solvate
Gao, Zhongjun; Acta Crystallographica Section E 64 (2008) m864–; doi:10.1107/S1600536808016140

data_2218703
_publ_section_title
;
 Aquadi-<i>n</i>-butyl(5-methylpyrazine-2-carboxylato)tin(IV) methanol
 solvate
;
_journal_coeditor_code           HB2726
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m864
_journal_paper_doi               10.1107/S1600536808016140
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Sn (C4 H9)2 (C6 H5 N2 O2)2 (H2 O)], C H4 O'
_chemical_formula_moiety         'C20 H30 N4 O5 Sn , C H4 O'
_chemical_formula_sum            'C21 H34 N4 O6 Sn'
_chemical_formula_weight         557.21
_chemical_name_systematic
;
Aquadi-<i>n</i>-butyl(5-methylpyrazine-2-carboxylato)tin(IV) methanol solvate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.178(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.609(5)
_cell_length_b                   17.119(4)
_cell_length_c                   14.558(3)
_cell_measurement_reflns_used    4606
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.262
_cell_measurement_theta_min      2.379
_cell_volume                     5084(2)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w
_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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12959
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.046
_exptl_absorpt_correction_T_max  0.628
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.49
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.667
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4462
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0455P)^2^+11.2132P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.1216
_reflns_number_gt                2981
_reflns_number_total             4462
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2726.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2218703
_cod_database_fobs_code          2218703