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_4312739
_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            'C27 H46 N O6 S Sn2'
_chemical_formula_weight         750.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 110.020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.152(3)
_cell_length_b                   13.307(2)
_cell_length_c                   26.060(4)
_cell_measurement_temperature    293(2)
_cell_volume                     6891.9(18)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0817
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            9284
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.544
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_F_000             3016
_refine_diff_density_max         1.083
_refine_diff_density_min         -1.226
_refine_diff_density_rms         0.321
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.097
_refine_ls_goodness_of_fit_obs   1.139
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         9000
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.296
_refine_ls_restrained_S_obs      1.138
_refine_ls_R_factor_all          0.1575
_refine_ls_R_factor_obs          0.0668
_refine_ls_shift/esd_max         1.251
_refine_ls_shift/esd_mean        0.162
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0930P)^2^+6.9388P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2618
_refine_ls_wR_factor_obs         0.1561
_reflns_number_observed          4180
_reflns_number_total             9033
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic035008zsi20030827_011851.cif
_cod_data_source_block           ravi2iit
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0930P)^2^+6.9388P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0930P)^2^+6.9388P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4312739