Synthesis, Characterization, and Redox Behavior of New Selenium Coronands and of Copper(I) and Copper(II) Complexes of Selenium Coronands
Raymond J. Batchelor; Frederick W. B. Einstein; Ian D. Gay; Jian-Hua Gu; Seema Mehta; B. Mario Pinto; Xue-Min Zhou; Inorganic Chemistry 39 (2000) 2558–2571; doi:10.1021/ic991345p

data_4321034
_publ_contact_author
;
 F.W.B. Einstein
 Dept. of Chemistry, Simon Fraser University
 8888 University Way
 Burnaby, B.C.
 Canada
 V5A 1S6
;
_publ_contact_author_email       einstein@sfu.ca
_publ_contact_author_fax         604-291-3765
_publ_contact_author_phone       604-291-4878
_publ_section_title
;
 Synthesis, Characterization, and Redox Behavior of New Selenium Coronands
 and of Copper(I) and Copper(II) Complexes of Selenium Coronands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2558
_journal_page_last               2571
_journal_paper_doi               10.1021/ic991345p
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         'Se2 S2 C12 H24 '
_chemical_formula_sum            'C12 H24 S2 Se2'
_chemical_formula_weight         390.36
_chemical_name_systematic        ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 138.23(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            12
_cell_length_a                   24.202(9)
_cell_length_b                   18.005(7)
_cell_length_c                   16.235(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    200
_cell_measurement_theta_max      20.60
_cell_measurement_theta_min      16.35
_cell_volume                     4713(4)
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      200
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       'Theta/2theta scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3085
_diffrn_reflns_theta_max         22.5
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        7.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.89
_exptl_absorpt_correction_T_max  0.4898
_exptl_absorpt_correction_T_min  0.3179
_exptl_absorpt_correction_type   integration
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_F_000             2351.59
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.69
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1881
_refine_ls_number_restraints     24
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.062
_reflns_number_observed          1881
_reflns_number_total             3058
_reflns_observed_criterion       'Inet > 2.5\s(Inet)'
_cod_data_source_file            ic991345p_4.cif
_cod_data_source_block           S2Se2
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-19
;
_cod_original_cell_volume        4713
_cod_original_formula_sum        'Se2 S2 C12 H24 '
_cod_database_code               4321034