Easily-soluble heteroacene bis(benzothieno)silole derivatives for sensing of nitro explosives
Zhao, Yunfang; Hao, Wanglong; Ma, Wangjing; Zang, Zhanzhan; Zhang, Huarong; Liu, Xiaoxia; Zou, Sufen; Zhang, Haixia; Liu, Weichao; Gao, Jianhua; New J. Chem. 38 (2014) 5754–; doi:10.1039/C4NJ00913D

data_7054372
_publ_section_title
;
 Easily-soluble heteroacene bis(benzothieno)silole derivatives for sensing
 of nitro explosives
;
_journal_issue                   12
_journal_name_full               'New J. Chem.'
_journal_page_first              5754
_journal_paper_doi               10.1039/C4NJ00913D
_journal_volume                  38
_journal_year                    2014
_chemical_formula_sum            'C8.5 H5.5 S Si0.5'
_chemical_formula_weight         153.73
_chemical_name_common            MDBTS
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.5429(17)
_cell_length_b                   13.1602(15)
_cell_length_c                   7.4458(9)
_cell_measurement_temperature    296(2)
_cell_volume                     1523.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2829
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.414
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             636
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.08(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1222
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.172
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0606P)^2^+0.5530P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                1141
_reflns_number_total             1222
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nj00913d4.cif
_cod_data_source_block           qzr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7054371--7054372.cif.
;
_cod_original_sg_symbol_H-M      Cmc2(1)
_cod_original_formula_sum        'C8.50 H5.50 S Si0.50'
_cod_database_code               7054372