Chlorodimethyl(<i>N</i>-pyrrolidinecarbodithioato-<i>S</i>,<i>S</i>')tin(IV)
Othman, Abdul Hamid; Fun, Hoong-Kun; M. Yamin, Bohari; Acta Crystallographica Section C 53 (1997) 1228–1230; doi:10.1107/S0108270197004861

data_2006519
_publ_section_title
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 Chlorodimethyl(<i>N</i>-pyrrolidinecarbodithioato-<i>S</i>,<i>S</i>')tin(IV)
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_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1228
_journal_page_last               1230
_journal_paper_doi               10.1107/S0108270197004861
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Sn Cl (C5 H8 N S2) (C H3)2]'
_chemical_formula_sum            'C7 H14 Cl N S2 Sn'
_chemical_formula_weight         330.45
_chemical_melting_point          377.6(5)
_chemical_name_systematic
;
Chloro(N-pyrrolidinecarbodithioato-S,S')dimethyltin(IV)
;
_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                85.600(10)
_cell_angle_beta                 72.950(10)
_cell_angle_gamma                75.97(2)
_cell_formula_units_Z            2
_cell_length_a                   6.4220(10)
_cell_length_b                   10.129(3)
_cell_length_c                   10.1760(10)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5.0
_cell_volume                     614.0(2)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4 Diffractometer'
_diffrn_measurement_method       '\w -2\q scans'
_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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3572
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.593
_exptl_absorpt_correction_T_max  0.484
_exptl_absorpt_correction_T_min  0.273
_exptl_absorpt_correction_type   'Empirical \y scans (XSCANS; Siemens, 1994)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular slab'
_exptl_crystal_F_000             324
_exptl_crystal_size_max          1.16
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.901
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.152
_refine_ls_goodness_of_fit_obs   1.172
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2823
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_restrained_S_obs      1.172
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_obs          .0317
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0399P)^2^+0.6691P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0850
_refine_ls_wR_factor_obs         .0842
_reflns_number_observed          2689
_reflns_number_total             2823
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1288.cif
_cod_data_source_block           aaho14
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '104-105\%C' was changed to
'377.6(5)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_database_code               2006519