First synthesis and characterization of isolable thioselenenic acid, triptycene-9-thioselenenic acid
Ishii, Akihiko; Takahashi, Takeshi; Tawata, Akira; Furukawa, Aki; Oshida, Hideaki; Nakayama, Juzo; Chemical Communications (Cambridge, United Kingdom)  (2002) 2810–2811; doi:10.1039/b207810d

data_7114417
_publ_section_title
;
 First synthesis and characterization of isolable thioselenenic acid,
 triptycene-9-thioselenenic acid
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   23
_journal_name_full
'Chemical Communications (Cambridge, United Kingdom)'
_journal_page_first              2810
_journal_page_last               2811
_journal_paper_doi               10.1039/b207810d
_journal_year                    2002
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C38 H28 Se Sn '
_chemical_formula_sum            'C38 H28 Se Sn'
_chemical_formula_weight         682.292
_chemical_name_systematic
;
Triphenylstannyl 9-triptycyl selenide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           maXus
_cell_angle_alpha                90.00
_cell_angle_beta                 105.092(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3690(4)
_cell_length_b                   24.7190(10)
_cell_length_c                   13.5380(5)
_cell_measurement_temperature    298
_cell_volume                     3027.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.886
_diffrn_measured_fraction_theta_max 0.886
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6032
_diffrn_reflns_theta_full        27.13
_diffrn_reflns_theta_max         27.13
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    2.071
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         5927
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0279P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0801
_reflns_number_gt                3957
_reflns_number_total             5927
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207810d.txt
_cod_data_source_block           Compound_8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 
;
_cod_original_sg_symbol_H-M      'P 21/c        '
_cod_original_formula_sum        'C38 H28 Se Sn '
_cod_database_code               7114417