Tricyclohexyl[(<i>N</i>,<i>N</i>-diethylthiocarbamoylthio)acetato-<i>O</i>]tin(IV)
Ng, Seik Weng; Kumar Das, V. G.; Acta Crystallographica Section C 53 (1997) 548–549; doi:10.1107/S010827019601493X

data_2006129
_publ_section_title
Tricyclohexyl[(<i>N</i>,<i>N</i>-diethylthiocarbamoylthio)acetato-<i>O</i>]tin(IV)
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              548
_journal_page_last               549
_journal_paper_doi               10.1107/S010827019601493X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Sn (C6 H11)3 (C7 H12 N1 O2 S2)]'
_chemical_formula_moiety         '[(C6 H11)3 (C7 H12 N O2 S2)Sn]'
_chemical_formula_sum            'C25 H45 N O2 S2 Sn'
_chemical_formula_weight         574.43
_chemical_name_systematic
;
 Tricyclohexyltin N,N-diethyldithiocarbamoylacetate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                79.866(9)
_cell_angle_beta                 81.874(9)
_cell_angle_gamma                62.776(7)
_cell_formula_units_Z            2
_cell_length_a                   9.3375(8)
_cell_length_b                   10.0667(9)
_cell_length_c                   17.456(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.5
_cell_volume                     1432.8(3)
_computing_cell_refinement       'CAD-4 VAX/PC'
_computing_data_collection       'CAD-4 VAX/PC (Enraf-Nonius, 1988)'
_computing_data_reduction        'Xtal3.0 (Hall & Stewart, 1990)'
_computing_molecular_graphics    'ZORTEP (Zsolnai & Pritzkow, 1996)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \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  0.0117
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5348
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.19
_diffrn_standards_decay_%        5.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.057
_exptl_absorpt_correction_T_max  0.684
_exptl_absorpt_correction_T_min  0.592
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.166
_refine_ls_goodness_of_fit_obs   1.182
_refine_ls_hydrogen_treatment    'H atoms: U(H) = 1.5U~eq~(C)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5004
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.170
_refine_ls_restrained_S_obs      1.182
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_obs          .0375
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(Fo^2^) + (0.0562P)^2^ + 1.028P]
where P = (Fo^2^ + 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.1115
_refine_ls_wR_factor_obs         .1058
_reflns_number_observed          4451
_reflns_number_total             5007
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            kh1130.cif
_cod_data_source_block           kh1130
_cod_database_code               2006129