[<i>N</i>-(5-Bromo-2-oxidobenzylidene)-<small>L</small>-valinato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>']diethyltin(IV)
Wang, Wei; Tian, Laijin; Chen, Dengtai; Qu, Yuan; Acta Crystallographica Section E 64 (2008) m1404–; doi:10.1107/S1600536808032388

data_2220014
_publ_section_title
'[<i>N</i>-(5-Bromo-2-oxidobenzylidene)-<small>L</small>-valinato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>']diethyltin(IV)'
_journal_coeditor_code           TK2313
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1404
_journal_paper_doi               10.1107/S1600536808032388
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Sn (C2 H5)2 (C12 H12 Br N O3)]'
_chemical_formula_moiety         'C16 H22 Br N O3 Sn'
_chemical_formula_sum            'C16 H22 Br N O3 Sn'
_chemical_formula_weight         474.95
_chemical_name_systematic
;
[<i>N</i>-(5-Bromo-2-oxidobenzylidene)-L-valinato-
\k^3^<i>O</i>,<i>N</i>,<i>O</i>']diethyltin(IV)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.810(2)
_cell_length_b                   10.377(2)
_cell_length_c                   18.301(4)
_cell_measurement_reflns_used    4436
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.1
_cell_measurement_theta_min      2.2
_cell_volume                     1863.0(7)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX area-detector'
_diffrn_measurement_method       '\f and \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  0.038
_diffrn_reflns_av_sigmaI/netI    0.049
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15137
_diffrn_reflns_theta_full        26.5
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.526
_exptl_absorpt_correction_T_max  0.688
_exptl_absorpt_correction_T_min  0.519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.85
_refine_ls_abs_structure_details 'Flack (1983), 1634 Friedel pairs'
_refine_ls_abs_structure_Flack   0.017(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3836
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.044
_refine_ls_R_factor_gt           0.035
_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^)+(0.0368P)^2^+0.0992P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.080
_refine_ls_wR_factor_ref         0.085
_reflns_number_gt                3292
_reflns_number_total             3836
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2313.cif
_cod_data_source_block           I
_cod_original_cell_volume        1863.1(7)
_cod_database_code               2220014
_cod_database_fobs_code          2220014