Triphenyltin <i>N</i>,<i>N</i>-dimethylthiocarbamoylacetate, triphenyltin <i>N</i>,<i>N</i>-pentamethylenecarbamoylthioacetate and cyclopentyldiphenyltin <i>N</i>,<i>N</i>-dimethylthiocarbamoylacetate
Lo, Kong Mun; Kumar Das, V. G.; Ng, Seik Weng; Acta Crystallographica Section C 55 (1999) 889–894; doi:10.1107/S0108270199001286

data_2008629
_publ_section_title
;
 Triphenyltin <i>N</i>,<i>N</i>-dimethylthiocarbamoylacetate,
 triphenyltin <i>N</i>,<i>N</i>-pentamethylenecarbamoylthioacetate and
 cyclopentyldiphenyltin <i>N</i>,<i>N</i>-dimethylthiocarbamoylacetate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              889
_journal_page_last               894
_journal_paper_doi               10.1107/S0108270199001286
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Sn (C6 H5)2 (C5 H9) (C5 H8 N O3 S)]'
_chemical_formula_sum            'C22 H27 N O3 S Sn'
_chemical_formula_weight         504.20
_chemical_name_common            '[Sn(C5H9)(C6H5)2(C5H8NO3S)]'
_chemical_name_systematic
catena-poly[cyclopentyldiphenyltin-\m-(N,N-dimethylthiocarbamoylacetato)-O:O']}
_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'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.307(2)
_cell_length_b                   17.528(2)
_cell_length_c                   21.781(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      16.0
_cell_measurement_theta_min      14.0
_cell_volume                     4655.4(13)
_computing_cell_refinement
'CELDIM in CAD-4 VAX/PC Fortran System (Enraf-Nonius, 1988)'
_computing_data_collection       'CAD-4/PC (Kretschmar, 1994)'
_computing_data_reduction        'XCAD4 (Harms, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997b)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scan'
_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  0.052
_diffrn_reflns_av_sigmaI/netI    0.081
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9449
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.208
_exptl_absorpt_correction_T_max  0.767
_exptl_absorpt_correction_T_min  0.430
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.864
_refine_diff_density_min         -1.328
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         8149
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.138
_refine_ls_R_factor_gt           0.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.185
_reflns_number_gt                4611
_reflns_number_total             8149
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1236.cif
_cod_data_source_block           loh14
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4656.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2008629
_cod_database_fobs_code          2008629