Synthesis of Protected Benzenepolyselenols
Dayna L. Turner; Thomas P. Vaid; Journal of Organic Chemistry 77 (2012) 9397–9400; doi:10.1021/jo301447h

data_4027587
_publ_section_title
;
 Synthesis of Protected Benzenepolyselenols
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9397
_journal_page_last               9400
_journal_paper_doi               10.1021/jo301447h
_journal_volume                  77
_journal_year                    2012
_chemical_formula_sum            'C30 H54 Se6'
_chemical_formula_weight         888.49
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-07-05T16:22:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.45(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.735(6)
_cell_length_b                   16.830(8)
_cell_length_c                   19.618(9)
_cell_measurement_temperature    100(2)
_cell_volume                     3528(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.154
_diffrn_reflns_av_unetI/netI     0.1588
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28907
_diffrn_reflns_theta_full        26.66
_diffrn_reflns_theta_max         26.66
_diffrn_reflns_theta_min         1.6
_exptl_absorpt_coefficient_mu    6.24
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.3694
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.514
_refine_diff_density_min         -2.175
_refine_diff_density_rms         0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         7209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0923P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2174
_reflns_number_gt                4323
_reflns_number_total             7209
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            jo301447h_si_002.cif
_cod_data_source_block           c6se6
_cod_database_code               4027587