Dichlorido[(<i>Z</i>)-4-(2,6-diisopropylanilino)pent-3-en-2-one]dimethyltin(IV)
Raţ, Ciprian; Comşa, Carmen; Silvestru, Cristian; Acta Crystallographica Section E 66 (2010) m130–; doi:10.1107/S1600536809055810

data_2225063
_publ_section_title
Dichlorido[(<i>Z</i>)-4-(2,6-diisopropylanilino)pent-3-en-2-one]dimethyltin(IV)
_journal_coeditor_code           NC2173
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m130
_journal_paper_doi               10.1107/S1600536809055810
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Sn (C H3)2 Cl2 (C17 H25 N O)]'
_chemical_formula_moiety         'C19 H31 Cl2 N O Sn'
_chemical_formula_sum            'C19 H31 Cl2 N O Sn'
_chemical_formula_weight         479.04
_chemical_melting_point_gt       397
_chemical_melting_point_lt       398
_chemical_name_systematic
Dichlorido[(<i>Z</i>)-4-(2,6-diisopropylanilino)pent-3-en-2-one]dimethyltin(IV)
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                71.070(7)
_cell_angle_beta                 83.300(8)
_cell_angle_gamma                76.984(7)
_cell_formula_units_Z            2
_cell_length_a                   8.504(4)
_cell_length_b                   10.212(4)
_cell_length_c                   14.507(6)
_cell_measurement_reflns_used    2254
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      20.4
_cell_measurement_theta_min      2.2
_cell_volume                     1159.8(9)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD 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  0.028
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8415
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.34
_exptl_absorpt_correction_T_max  0.645
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         4044
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.057
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+0.2662P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.104
_reflns_number_gt                3433
_reflns_number_total             4044
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nc2173.cif
_cod_data_source_block           I
_cod_database_code               2225063
_cod_database_fobs_code          2225063