Similarities and differences between bis[2-(bromomethyl)phenyl] diselenide, bis[2-(chloromethyl)phenyl] diselenide and bis[2-(hydroxymethyl)phenyl] diselenide
Lari, Alberth; Rominger, Frank; Gleiter, Rolf; Acta Crystallographica Section C 65 (2009) o400–o403; doi:10.1107/S0108270109025682

data_2017244
_publ_section_title
;
 Similarities and differences between bis[2-(bromomethyl)phenyl]
 diselenide, bis[2-(chloromethyl)phenyl] diselenide and
 bis[2-(hydroxymethyl)phenyl] diselenide
;
_journal_coeditor_code           GD3293
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o400
_journal_page_last               o403
_journal_paper_doi               10.1107/S0108270109025682
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C14 H14 O2 Se2'
_chemical_formula_moiety         'C14 H14 O2 Se2'
_chemical_formula_sum            'C14 H14 O2 Se2'
_chemical_formula_weight         372.17
_chemical_name_common            2,2'-(diselenodi-<i>o</i>phenylene)dimethanol
_chemical_name_systematic
;
2,2'-(diselenodi-<i>o</i>phenylene)dimethanol
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.9040(10)
_cell_angle_beta                 78.9500(10)
_cell_angle_gamma                76.9780(10)
_cell_formula_units_Z            2
_cell_length_a                   8.4461(2)
_cell_length_b                   8.9003(3)
_cell_length_c                   9.7427(3)
_cell_measurement_reflns_used    4727
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      21.0
_cell_measurement_theta_min      2.2
_cell_volume                     675.81(4)
_computing_cell_refinement       'SAINT (Bruker, 1995)'
_computing_data_collection       'SMART (Bruker, 1995)'
_computing_data_reduction        'SAINT (Bruker, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008a)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008a)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008a)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008a)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6951
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    5.462
_exptl_absorpt_correction_T_max  0.581
_exptl_absorpt_correction_T_min  0.336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Sheldrick, 2008b)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.519
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         3051
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0259
_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^)+(0.0361P)^2^+0.1634P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0710
_reflns_number_gt                2667
_reflns_number_total             3051
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3293.cif
_cod_data_source_block           IIIa
_cod_database_code               2017244
_cod_database_fobs_code          2017244