[Bis(<i>N</i>,<i>N</i>-dimethylthiocarbamoylthio)acetato-<i>O</i>]triphenyl(quinoline <i>N</i>-oxide-<i>O</i>)tin
Ng, S. W.; Acta Crystallographica Section C 53 (1997) 274–276; doi:10.1107/S0108270196013704

data_2006003
_publ_section_title
;[Bis(<i>N</i>,<i>N</i>-dimethylthiocarbamoylthio)acetato-<i>O</i>]triphenyl(quinoline
 <i>N</i>-oxide-<i>O</i>)tin
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              274
_journal_page_last               276
_journal_paper_doi               10.1107/S0108270196013704
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety
'[Sn(C~8~H~13~N~2~O~2~S~4~)(C~9~H~7~NO)(C~6~H~5~)~3~]'
_chemical_formula_sum            'C35 H35 N3 O3 S4 Sn'
_chemical_formula_weight         792.59
_chemical_name_systematic
;
 Bis(N,N-dimethyldithiocarbamyl)acetato(quinolinolato)triphenyltin
;
_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                94.715(5)
_cell_angle_beta                 97.083(5)
_cell_angle_gamma                96.918(4)
_cell_formula_units_Z            2
_cell_length_a                   10.9126(5)
_cell_length_b                   11.5192(6)
_cell_length_c                   14.182(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      12
_cell_volume                     1747.71(18)
_computing_cell_refinement       CAD4-VAX/PC
_computing_data_collection       'CAD4-VAX/PC (Enraf-Nonius Delft, 1988)'
_computing_data_reduction
'NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics    'ZORTEP (Zsolnai & Pritzkow, 199)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'DIRDIF94 (Beurskens et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       '\w 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  0.0115
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6492
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.45
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.009
_exptl_absorpt_correction_T_max  0.648
_exptl_absorpt_correction_T_min  0.535
_exptl_absorpt_correction_type   '\y (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.43
_refine_diff_density_max         2.312
_refine_diff_density_min         -0.740
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.031
_refine_ls_goodness_of_fit_obs   1.054
_refine_ls_hydrogen_treatment    'H atoms: riding model, U(H) = 1.5U~eq~(C)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_restrained_S_obs      1.054
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_obs          0.0530
_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^)+(0.0917P)^2^+4.5654P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1540
_refine_ls_wR_factor_obs         0.1467
_reflns_number_observed          5379
_reflns_number_total             6135
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            kh1133.cif
_cod_data_source_block           ipt171
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0917P)^2^+4.5654P] 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^)+(0.0917P)^2^+4.5654P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1747.8(2)
_cod_database_code               2006003