Synthesis, Characterization, and Hydrolytic Behavior of Mixed-Ligand Diorganotin Esters, [R2Sn(O2CR')OSO2Me]2 (R = n-Pr, n-Bu; R' = C9H6N-2, 4-OMe-C9H5N-2, C9H6N-1)
Ravi Shankar; Mukesh Kumar; Raj K. Chadha; Geeta Hundal; Inorganic Chemistry 42 (2003) 8585–8591; doi:10.1021/ic035008z

data_4312738
_publ_section_title
;
 Synthesis, Characterization, and Hydrolytic Behavior of Mixed-Ligand
 Diorganotin Esters, [R2Sn(O2CR')OSO2Me]2 (R = n-Pr, n-Bu; R' = C9H6N-2,
 4-OMe-C9H5N-2, C9H6N-1)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8585
_journal_page_last               8591
_journal_paper_doi               10.1021/ic035008z
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C38 H53 N2 O10 S2 Sn2'
_chemical_formula_weight         999.32
_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                 100.537(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.339(2)
_cell_length_b                   14.806(3)
_cell_length_c                   24.929(5)
_cell_measurement_reflns_used    7014
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.3
_cell_volume                     4114.6(14)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            25510
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    1.373
_exptl_absorpt_correction_T_max  0.8461
_exptl_absorpt_correction_T_min  0.7902
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1999)'
_exptl_crystal_colour            Block-shaped
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Yellow
_exptl_crystal_F_000             2028
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.090
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         7194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.316
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0444P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                5854
_reflns_number_total             7194
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035008zsi20030827_011805.cif
_cod_data_source_block           iitdlt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        4114.4(13)
_cod_database_code               4312738