2,4,6-Triiodo-1,3,5-tris(<i>tert</i>-butyldimethylsilyloxymethyl)benzene
Løiten, Marianne Sveaas; Gløgård, Christian; Dalhus, Bjørn; Fjartoft, Berit; Klaveness, Jo; Acta Crystallographica Section C 55 (1999) IUC9900009–; doi:10.1107/S0108270199099795

data_2008192
_publ_section_title
;
 2,4,6-Triiodo-1,3,5-tris(<i>tert</i>-butyldimethylsilyloxymethyl)benzene
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900009
_journal_paper_doi               10.1107/S0108270199099795
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'C27 H51 I3 O3 Si3'
_chemical_formula_sum            'C27 H51 I3 O3 Si3'
_chemical_formula_weight         888.65
_chemical_name_systematic
;
 1,3,5-tri-tertbutyldimethylsilyloxymethyl-2,4,6-triiodbenzene
;
_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                79.5365(9)
_cell_angle_beta                 88.2250(8)
_cell_angle_gamma                63.4592(8)
_cell_formula_units_Z            4
_cell_length_a                   12.8316(2)
_cell_length_b                   13.5924(2)
_cell_length_c                   23.8128(4)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150(2)
_cell_volume                     3647.83(10)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \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  0.037
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            33751
_diffrn_reflns_theta_max         30.36
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    2.693
_exptl_absorpt_correction_T_max  0.624
_exptl_absorpt_correction_T_min  0.181
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(XPREP; Siemens, 1996), followed by an empirical correction of intensities
due to absorption by the glass fibre and glue (SADABS; Sheldrick, 1996).
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.697
_refine_diff_density_min         -1.468
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.997
_refine_ls_goodness_of_fit_obs   2.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         20469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.138
_refine_ls_restrained_S_obs      2.074
_refine_ls_R_factor_all          0.068
_refine_ls_R_factor_obs          0.057
_refine_ls_shift/esd_max         0.005
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0100P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.151
_refine_ls_wR_factor_obs         0.136
_reflns_number_observed          17882
_reflns_number_total             20472
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            qa0088.cif
_cod_data_source_block           qa0088
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0100P)^2^] 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^)+(0.0100P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2008192