Dibutyl[<i>N</i>-(5-chloro-2-oxidobenzylidene)-<small>L</small>-isoleucinato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>']tin(IV)
Yang, Hong-Jun; Dang, Yan-Qiu; Acta Crystallographica Section E 65 (2009) m1304–; doi:10.1107/S1600536809039245

data_2223828
_publ_section_title
Dibutyl[<i>N</i>-(5-chloro-2-oxidobenzylidene)-<small>L</small>-isoleucinato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>']tin(IV)
_journal_coeditor_code           HG2563
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1304
_journal_paper_doi               10.1107/S1600536809039245
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Sn (C4 H9)2 (C13 H14 Cl N O3)]'
_chemical_formula_moiety         'C21 H32 Cl N O3 Sn'
_chemical_formula_sum            'C21 H32 Cl N O3 Sn'
_chemical_formula_weight         500.62
_chemical_name_systematic
;
Dibutyl[<i>N</i>-(5-chloro-2-oxidobenzylidene)-L-isoleucinato-
\k^3^<i>O</i>,<i>N</i>,<i>O</i>']tin(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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0545(14)
_cell_length_b                   14.497(2)
_cell_length_c                   15.953(2)
_cell_measurement_reflns_used    5601
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.05
_cell_measurement_theta_min      2.40
_cell_volume                     2325.3(5)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18112
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.233
_exptl_absorpt_correction_T_max  0.9078
_exptl_absorpt_correction_T_min  0.6722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.544
_refine_ls_abs_structure_details 'Flack  (1983), 1978 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4574
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0474P)^2^+0.7356P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                3846
_reflns_number_total             4574
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2563.cif
_cod_data_source_block           I
_cod_database_code               2223828
_cod_database_fobs_code          2223828