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_7050664
_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         'C12 H6 Br2 S'
_chemical_formula_sum            'C12 H6 Br2 S'
_chemical_formula_weight         342.05
_chemical_name_common            '4,6-dibromo dibenzothiophene'
_chemical_name_systematic
;
4,6-dibromo dibenzothiophene
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2001-07-31T14:27:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 106.813(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4977(17)
_cell_length_b                   8.5629(14)
_cell_length_c                   12.947(2)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.03
_cell_volume                     1114.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7581
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    7.423
_exptl_absorpt_correction_T_max  0.7079
_exptl_absorpt_correction_T_min  0.1998
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    2.039
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'plate like'
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.02
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       0.0063(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.049
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0932P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1449
_reflns_number_gt                1860
_reflns_number_total             2766
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b307634m.txt
_cod_data_source_block           up3_s
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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_cell_volume        1114.0(3)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7050664