Tetrabutylbis[(<i>N</i>,<i>N</i>-diethylthiocarbamoylthio)acetato]distannoxane Dimer
Ng, S. W.; Kumar Das, V. G.; Acta Crystallographica Section C 51 (1995) 1774–1776; doi:10.1107/S0108270195003143

data_2003953
_publ_section_title
;Tetrabutylbis[(<i>N</i>,<i>N</i>-diethylthiocarbamoylthio)acetato]distannoxane
 Dimer
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1774
_journal_page_last               1776
_journal_paper_doi               10.1107/S0108270195003143
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         {[(C4H9)2SnO2CCH2S2CN(C2H5)2]2O}2
_chemical_formula_sum            'C60 H120 N4 O10 S8 Sn4'
_chemical_formula_weight         1788.84
_chemical_melting_point          373
_chemical_name_systematic
;
 tetrabutylbis[(N,N-diethylthiocarbamylthio)acetato]distannoxane dimer
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                88.684(9)
_cell_angle_beta                 75.199(7)
_cell_angle_gamma                72.618(7)
_cell_formula_units_Z            1
_cell_length_a                   11.8709(8)
_cell_length_b                   13.625(2)
_cell_length_c                   13.8088(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      10
_cell_measurement_theta_min      8
_cell_volume                     2057.3(4)
_computing_cell_refinement
;
CAD-4 VAX/PC Fortran System (Enraf-Nonius, 1988)
;
_computing_data_collection
;
CAD-4 VAX/PC Fortran System (Enraf-Nonius, 1988)
;
_computing_data_reduction        'Xtal3.0 (Hall & Stewart, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELX86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0272
_diffrn_reflns_av_sigmaI/netI    0.0746
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -015
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -015
_diffrn_reflns_number            7591
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        2.9
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.452
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          .28
_exptl_crystal_size_mid          .21
_exptl_crystal_size_min          .14
_refine_diff_density_max         .460
_refine_diff_density_min         -0.506
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.025
_refine_ls_goodness_of_fit_obs   1.077
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         7208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_restrained_S_obs      1.077
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_obs          .0501
_refine_ls_shift/esd_max         .001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0422P)^2^ + 0.3089P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         .1133
_refine_ls_wR_factor_obs         .0948
_reflns_number_observed          4697
_reflns_number_total             7208
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ta1020.cif
_cod_data_source_block           ta1020
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '373 K' was changed to '373' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2057.2(3)
_cod_database_code               2003953