Synthesis and structure of 4,6-disubstituted dibenzothiophenes and their use in the preparation of binuclear platinum(ii) complexes
Chantson, Janine T.; Lotz, Simon; Ichharam, Vimal; New Journal of Chemistry 27 (2003) 1735–; doi:10.1039/b307634m

data_7050663
_publ_section_title
;
 Synthesis and structure of 4,6-disubstituted dibenzothiophenes and
 their use in the preparation of binuclear platinum(ii) complexes
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1735
_journal_paper_doi               10.1039/b307634m
_journal_volume                  27
_journal_year                    2003
_chemical_formula_moiety         'C18 H24 S Si2'
_chemical_formula_sum            'C18 H24 S Si2'
_chemical_formula_weight         328.61
_chemical_name_common            4,6-bis(trimethylsilyl)dibenzothiophene
_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_date             2001-02-07T11:09:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.228(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.169(2)
_cell_length_b                   8.4610(13)
_cell_length_c                   15.288(2)
_cell_measurement_temperature    567(2)
_cell_volume                     1956.8(5)
_computing_cell_refinement       'SHELXL-97 (Sheldrick, 1997)'
_computing_data_collection       'SMART CCD 1K'
_computing_data_reduction        'SAINT (SMART Bruker)'
_computing_molecular_graphics    'PLATON (Spek, A.L.,2001)'
_computing_publication_material  'WinGX (Farrugia, L., 1992)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      567(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13152
_diffrn_reflns_theta_full        28.3
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_T_max  0.8864
_exptl_absorpt_correction_T_min  0.8677
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, G., 1997)'
_exptl_crystal_colour            Clear
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rhombohedral
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.44
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         4839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0526P)^2^+0.4401P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                3566
_reflns_number_total             4839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b307634m.txt
_cod_data_source_block           up2_s
_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.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7050663