Dicyclohexyl[<i>N</i>-(3-methoxy-2-oxidobenzylidene)valinato-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) m398–m399; doi:10.1107/S1600536809008393

data_2221502
_publ_section_title
Dicyclohexyl[<i>N</i>-(3-methoxy-2-oxidobenzylidene)valinato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>']tin(IV)
_journal_coeditor_code           SJ2591
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m398
_journal_page_last               m399
_journal_paper_doi               10.1107/S1600536809008393
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Sn (C6 H11)2 (C13 H15 N O4)]'
_chemical_formula_moiety         'C25 H37 N O4 Sn'
_chemical_formula_sum            'C25 H37 N O4 Sn'
_chemical_formula_weight         534.25
_chemical_name_systematic
;
Dicyclohexyl[<i>N</i>-(3-methoxy-2-oxidobenzylidene)valinato-
\k^3^<i>O</i>,<i>N</i>,<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                 94.3450(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5354(5)
_cell_length_b                   10.0011(6)
_cell_length_c                   25.7662(15)
_cell_measurement_reflns_used    6982
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.16
_cell_measurement_theta_min      2.34
_cell_volume                     2450.1(2)
_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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            18670
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.073
_exptl_absorpt_correction_T_max  0.9003
_exptl_absorpt_correction_T_min  0.8643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0302P)^2^+2.2424P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0765
_reflns_number_gt                3858
_reflns_number_total             4808
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2591.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2221502
_cod_database_fobs_code          2221502