<i>catena</i>-Poly[[triphenyltin(IV)]-μ-2-[(3,5-di-<i>tert</i>-butyl-4-hydroxybenzyl)sulfanyl]acetato-κ^2^<i>O</i>:<i>O</i>']
Lee, See Mun; Lo, Kong Mun; Mohd Ali, Hapipah; Robinson, Ward T.; Acta Crystallographica Section E 65 (2009) m808–; doi:10.1107/S1600536809023150

data_2222471
_publ_section_title
<i>catena</i>-Poly[[triphenyltin(IV)]-\m-2-[(3,5-di-<i>tert</i>-butyl-4-hydroxybenzyl)sulfanyl]acetato-\k^2^<i>O</i>:<i>O</i>']
_journal_coeditor_code           TK2461
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m808
_journal_paper_doi               10.1107/S1600536809023150
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Sn (C6 H5)3 (C17 H25 O3 S)]'
_chemical_formula_moiety         'C70 H80 O6 S2 Sn2'
_chemical_formula_sum            'C70 H80 O6 S2 Sn2'
_chemical_formula_weight         1318.84
_chemical_name_systematic
;
<i>catena</i>-Poly[[triphenyltin(IV)]-\m-2-[(3,5-di-<i>tert</i>-butyl-
4-hydroxybenzyl)sulfanyl]acetato-\k^2^<i>O</i>:<i>O</i>']
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 105.3180(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.1141(3)
_cell_length_b                   10.69330(10)
_cell_length_c                   26.4904(3)
_cell_measurement_reflns_used    7156
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.84
_cell_measurement_theta_min      2.32
_cell_volume                     6314.92(13)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.058
_diffrn_reflns_av_sigmaI/netI    0.064
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            46753
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.0
_exptl_absorpt_coefficient_mu    0.908
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.91
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         14430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.078
_refine_ls_R_factor_gt           0.041
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0347P)^2^+5.3025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.078
_refine_ls_wR_factor_ref         0.094
_reflns_number_gt                9830
_reflns_number_total             14430
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2461.cif
_cod_data_source_block           I
_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 
;
_cod_original_cell_volume        6314.92(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2222471
_cod_database_fobs_code          2222471