Bis[2,3-bis(4-chlorophenyl)propenoato-κ^2^<i>O</i>:<i>O</i>']di-<i>n</i>-butyltin(IV)
Sadiq-ur-Rehman; Ly, Hanh Vien; Ali, Saqib; Badshah, Amin; Parvez, Masood; Acta Crystallographica Section E 60 (2004) m1144–m1146; doi:10.1107/S1600536804017039

data_2204058
_publ_section_title
Bis[2,3-bis(4-chlorophenyl)propenoato-\k^2^<i>O</i>:<i>O</i>']di-<i>n</i>-butyltin(IV)
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1144
_journal_page_last               m1146
_journal_paper_doi               10.1107/S1600536804017039
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Sn (C4 H9)2 (C15 H9 Cl2 O2)2]'
_chemical_formula_moiety         'C38 H36 Cl4 O4 Sn'
_chemical_formula_sum            'C38 H36 Cl4 O4 Sn'
_chemical_formula_weight         817.16
_chemical_melting_point          380.0(10)
_chemical_name_common
;
Bis[2,3-bis(4-chlorophenyl)propenoato-\k^2^O:O']di-n-butyltin(IV)
;
_chemical_name_systematic
;
Bis[2,3-bis(4-chlorophenyl)propenoato-\k^2^O:O']di-n-butyltin(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
_cell_angle_alpha                90.00
_cell_angle_beta                 91.696(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.877(2)
_cell_length_b                   21.552(3)
_cell_length_c                   14.817(2)
_cell_measurement_reflns_used    16543
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     3791.1(10)
_computing_cell_refinement       'HKL DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ' \w and \f '
_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  0.035
_diffrn_reflns_av_sigmaI/netI    0.050
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16543
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.2
_exptl_absorpt_coefficient_mu    0.993
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.61
_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         8637
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.094
_refine_ls_R_factor_gt           0.047
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.065P)^2^+1.86P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.116
_refine_ls_wR_factor_ref         0.138
_reflns_number_gt                5271
_reflns_number_total             8637
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6244.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '379-381 K' was changed to
'380.0(10)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '379-381 K' was changed to
'380.0(10)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2204058
_cod_database_fobs_code          2204058