Tribenzyltin Acetate, a Redetermination
Ferguson, G.; Spalding, T. R.; O'Dowd, A. T.; O'Shea, K. C.; Acta Crystallographica Section C 51 (1995) 2546–2548; doi:10.1107/S010827019500816X

data_2004209
_publ_section_title
;
 Tribenzyltin Acetate, a Redetermination
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2546
_journal_page_last               2548
_journal_paper_doi               10.1107/S010827019500816X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C23 H24 O2 Sn '
_chemical_formula_sum            'C23 H24 O2 Sn'
_chemical_formula_weight         451.11
_chemical_name_common            'Tribenzyltin acetate'
_chemical_name_systematic
;
Tribenzyltin acetate
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.644(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3031(8)
_cell_length_b                   10.9569(12)
_cell_length_c                   16.7039(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      17.30
_cell_measurement_theta_min      9.40
_cell_volume                     1992.1(3)
_computing_cell_refinement       'SET4 and CELDIM CAD-4'
_computing_data_collection       'CAD-4 (Enraf-Nonius 1992)'
_computing_data_reduction
'DATRD2 NRCVAX94 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics
'NRCVAX94, PLATON (Spek, 1994a), PLUTON (Spek 1994b); ORTEPII (Johnson, 1976)'
_computing_publication_material  'NRCVAX94, SHELXL93, WordPerfect'
_computing_structure_refinement  'NRCVAX94, SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    NRCVAX94
_diffrn_ambient_temperature      294.0(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\qa/2\q scan b/P/b'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6043
_diffrn_reflns_theta_max         29.90
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        1.6
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.296
_exptl_absorpt_correction_T_max  0.6766
_exptl_absorpt_correction_T_min  0.5238
_exptl_absorpt_correction_type
'empirical, from 6 \y-scans at 4\% steps (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       'block cut from larger piece'
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.519
_refine_ls_extinction_coef       0.0240(7)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.068
_refine_ls_goodness_of_fit_obs   1.153
_refine_ls_hydrogen_treatment
'H atoms refined as riding (C-H 0.93-0.97\%A)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         5786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_restrained_S_obs      1.153
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_obs          0.0261
_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^)+(0.0397P)^2^+0.3107P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0724
_refine_ls_wR_factor_obs         0.0693
_reflns_number_observed          4595
_reflns_number_total             5786
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            bk1129.cif
_cod_data_source_block           9502
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0397P)^2^+0.3107P] 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^)+(0.0397P)^2^+0.3107P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004209