Triphenyltetradecylstannane
Allan, Gillian, M.; Low, John Nicolson; Skakle, Janet M.S.; Wardell, James L.; Wardell, Solange M. S. V.; Acta Crystallographica Section E 57 (2001) m95–m96; doi:10.1107/S1600536801002331

data_2200185
_publ_section_title
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 Triphenyltetradecylstannane
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_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m95
_journal_page_last               m96
_journal_paper_doi               10.1107/S1600536801002331
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Sn (C14 H29) (C6 H5)3]'
_chemical_formula_moiety         'C32 H44 Sn'
_chemical_formula_sum            'C32 H44 Sn'
_chemical_formula_weight         547.36
_chemical_name_systematic
;
Tetradecyl-triphenylstannane
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.20(3)
_cell_angle_beta                 91.64(3)
_cell_angle_gamma                110.15(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5468(15)
_cell_length_b                   9.874(2)
_cell_length_c                   20.378(4)
_cell_measurement_reflns_used    15659
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.96
_cell_volume                     1416.8(6)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and PLATON (Spek, 2000)'
_computing_publication_material
'SHELXL97  and WordPerfect macro PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_measured_fraction_theta_full .970
_diffrn_measured_fraction_theta_max .970
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .051
_diffrn_reflns_av_sigmaI/netI    .0617
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21212
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    .918
_exptl_absorpt_correction_T_max  .991
_exptl_absorpt_correction_T_min  .632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             572
_exptl_crystal_size_max          .55
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .01
_refine_diff_density_max         .836
_refine_diff_density_min         -.769
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         6331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .998
_refine_ls_R_factor_all          .0531
_refine_ls_R_factor_gt           .0345
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0310P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0708
_reflns_number_gt                5073
_reflns_number_total             6331
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            na6048.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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        1416.8(5)
_cod_database_code               2200185
_cod_database_fobs_code          2200185