Diisopropylammonium (Mercaptoacetato-<i>S</i>,<i>O</i>)triphenylstannate
Ng, S. W.; Kumar Das, V. G.; Yap, G.; Rheingold, A. L.; Acta Crystallographica Section C 52 (1996) 1369–1371; doi:10.1107/S0108270196001916

data_2005028
_publ_section_title
;
 Diisopropylammonium
 (Mercaptoacetato-<i>S</i>,<i>O</i>)triphenylstannate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1369
_journal_page_last               1371
_journal_paper_doi               10.1107/S0108270196001916
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '(C6 H16 N)[Sn(C2 H2 O2 S)(C6 H5)3]'
_chemical_formula_moiety         '[N H2(C3 H7)2][Sn(C2 H2 O2 S)(C6 H5)3]'
_chemical_formula_sum            'C26 H33 N O2 S Sn'
_chemical_formula_weight         542.28
_chemical_name_systematic
;
 Di-iso-propylammonium triphenylstannylthiolyacetate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 98.72(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.482(2)
_cell_length_b                   17.146(3)
_cell_length_c                   16.931(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10.0
_cell_volume                     2720.8(10)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Fait, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics
'PLUTON (Spek, 1994), ZORTEP (Zsolnai & Pritzkow, 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'P4 Siemens diffractometer'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4162
_diffrn_reflns_theta_max         23.50
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   '\y-scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.258
_refine_ls_extinction_coef       'not refined'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.020
_refine_ls_goodness_of_fit_obs   1.050
_refine_ls_hydrogen_treatment    'U(H) = 1.5U~eq~(C,N)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_restrained_S_obs      1.050
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_obs          0.0351
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0380P)^2^+0.7588P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0834
_refine_ls_wR_factor_obs         0.0745
_reflns_number_observed          3081
_reflns_number_total             4014
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            kh1078.cif
_cod_data_source_block           KH1078
_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^)+(0.0380P)^2^+0.7588P] 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^)+(0.0380P)^2^+0.7588P] 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        2721.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005028