Two Organic Diselenides: Dimesityl Diselenide and Bis(2,4,6-triisopropylphenyl) Diselenide
Jeske, Jörg; Salzen, Andreas Martens-von; du Mont, Wolf-Walther; Jones, Peter G.; Acta Crystallographica Section C 54 (1998) 1873–1875; doi:10.1107/S0108270198010579

data_2007889
_publ_section_title
;
 Two Organic Diselenides: Dimesityl Diselenide and
 Bis(2,4,6-triisopropylphenyl) Diselenide
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1873
_journal_page_last               1875
_journal_paper_doi               10.1107/S0108270198010579
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C30 H46 Se2'
_chemical_formula_sum            'C30 H46 Se2'
_chemical_formula_weight         564.59
_chemical_name_systematic
;
 di(2,4,6-triisopropylphenyl)diselenide
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.177(3)
_cell_length_b                   22.357(4)
_cell_length_c                   17.653(4)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    178(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      10
_cell_volume                     5990(2)
_computing_cell_refinement       P3
_computing_data_collection       'P3 (Nicolet, 1987)'
_computing_data_reduction        'XDISK (Nicolet, 1987)'
_computing_molecular_graphics    'XP (Siemens, 1994b)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      178(2)
_diffrn_measurement_device       'Nicolet R3'
_diffrn_measurement_method       \w-scans
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_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0502
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_diffrn_reflns_limit_k_min       -26
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_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
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_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.483
_exptl_absorpt_correction_T_max  0.538
_exptl_absorpt_correction_T_min  0.472
_exptl_absorpt_correction_type   'Psi scans (XEMP; Siemens, 1994a)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.70
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_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0513P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1033
_refine_ls_wR_factor_obs         0.0817
_reflns_number_observed          2921
_reflns_number_total             5266
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm1242.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0513P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0513P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5990.(2)
_cod_database_code               2007889