Bis(2-methylbenzyl) diselenide
Wen-Ju Liu; Ming-Hu Wu; Wei-Dong Zou; Yang-Yan Meng; Acta Crystallographica Section E 62 (2006) o3177–o3178; doi:10.1107/S1600536806024834

data_2209923
_publ_section_title
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 Bis(2-methylbenzyl) diselenide
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_journal_coeditor_code           LH2106
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3177
_journal_page_last               o3178
_journal_paper_doi               10.1107/S1600536806024834
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C16 H18 Se2'
_chemical_formula_moiety         'C16 H18 Se2'
_chemical_formula_sum            'C16 H18 Se2'
_chemical_formula_weight         368.22
_chemical_melting_point          357
_chemical_name_systematic
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Bis(2-methylbenzyl) diselenide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                83.598(3)
_cell_angle_beta                 67.935(2)
_cell_angle_gamma                83.878(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2965(10)
_cell_length_b                   9.0307(11)
_cell_length_c                   10.9729(16)
_cell_measurement_reflns_used    2050
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      2.28
_cell_volume                     755.29(17)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART-APEX CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0804
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4310
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.876
_exptl_absorpt_correction_T_max  0.615
_exptl_absorpt_correction_T_min  0.424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.20
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_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^)+(0.0588P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.1098
_reflns_number_gt                2193
_reflns_number_total             2918
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2106.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               2209923
_cod_database_fobs_code          2209923