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_4321038
_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 Cu S3 F3 O3 C13 H24 '
_chemical_formula_sum            'C13 H24 Cu F3 O3 S3 Se2'
_chemical_formula_weight         602.97
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.47(2)
_cell_angle_beta                 116.82(2)
_cell_angle_gamma                93.59(2)
_cell_formula_units_Z            2
_cell_length_a                   10.512(3)
_cell_length_b                   10.674(2)
_cell_length_c                   10.682(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    205
_cell_measurement_theta_max      22.50
_cell_measurement_theta_min      15.00
_cell_volume                     1032.3(5)
_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      205
_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  0.013
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3057
_diffrn_reflns_theta_max         23.
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        2.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.88
_exptl_absorpt_correction_T_max  0.7665
_exptl_absorpt_correction_T_min  0.5371
_exptl_absorpt_correction_type   integration
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_F_000             595.89
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.62
_refine_ls_goodness_of_fit_obs   1.50
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         2237
_refine_ls_number_restraints     26
_refine_ls_R_factor_obs          0.029
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     1/(\s^2^(F)+0.0003F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.037
_reflns_number_observed          2237
_reflns_number_total             2851
_reflns_observed_criterion       'Inet > 2.5\s(Inet)'
_cod_data_source_file            ic991345p_8.cif
_cod_data_source_block           cusse
_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

 Changing the _chemical_formula_sum and _chemical_formula_moiety data item
 values after consulting the original publication.

 Antanas Vaitkus,
 2017-02-17
;
_cod_original_cell_volume        1032.3
_cod_original_formula_sum        'Se2 Cu S3 F3 O3 C15 H24 '
_cod_database_code               4321038