Isostructural Bis-1,2,3-Thiaselenazolyl Dimers
Alicea A. Leitch; Xueyang Yu; Craig M. Robertson; Richard A. Secco; John S. Tse; Richard T. Oakley; Inorganic Chemistry 48 (2009) 9874–9882; doi:10.1021/ic901563n

data_4303427
_publ_contact_author_email       oakley@uwaterloo.ca
_publ_contact_author_name        'Professor Richard Oakley'
_publ_section_title
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Isostructural Bis-1,2,3-Thiaselenazolyl Dimers
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9874
_journal_page_last               9882
_journal_paper_doi               10.1021/ic901563n
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C14 H12 N6 S4 Se4'
_chemical_formula_sum            'C14 H12 N6 S4 Se4'
_chemical_formula_weight         708.42
_chemical_name_common            MeBPTSMe
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 100.772(16)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   4.2797(5)
_cell_length_b                   13.4739(17)
_cell_length_c                   17.6545(17)
_cell_measurement_temperature    293(2)
_cell_volume                     1000.1(2)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.352
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.029
_pd_meas_2theta_range_max        112.66901
_pd_meas_2theta_range_min        0.294
_pd_phase_name                   'Monoclinic MeBPTSMe powder'
_pd_proc_2theta_range_inc        0.029
_pd_proc_2theta_range_max        112.6845
_pd_proc_2theta_range_min        0.3095
_pd_proc_info_datetime           2009-01-19T12:02:05
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  6 terms.
 Shifted Chebyshev function of 1st kind
      1:    29236.1     2:   -5863.33     3:   -883.718     4:   -1360.03    
      5:   -917.363     6:   -435.554    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0601
_pd_proc_ls_prof_wR_expected     0.0000
_pd_proc_ls_prof_wR_factor       0.0886
_pd_spec_mounting                ' ?'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.12879
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            ic901563n_si_002.cif
_cod_data_source_block           MeBPTSMe_sigma_dimer
_cod_depositor_comments
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The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (24
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (35 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4303427
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000