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_4321035
_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 S4 F6 O6 C14 H24 '
_chemical_formula_sum            'C14 H24 Cu F6 O6 S4 Se2'
_chemical_formula_weight         752.03
_chemical_name_systematic        ?
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 97.95(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.882(2)
_cell_length_b                   10.874(2)
_cell_length_c                   13.360(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      20.75
_cell_measurement_theta_min      16.00
_cell_volume                     1277.9(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      297
_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       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2350
_diffrn_reflns_theta_max         25.
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        2.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.06
_exptl_absorpt_correction_T_max  0.6645
_exptl_absorpt_correction_T_min  0.5638
_exptl_absorpt_correction_type   integration
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_F_000             743.36
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.27
_refine_ls_goodness_of_fit_obs   1.38
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         1610
_refine_ls_number_restraints     44
_refine_ls_R_factor_obs          0.028
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     1/(\s^2^(F)+0.0002F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.032
_reflns_number_observed          1609
_reflns_number_total             2232
_reflns_observed_criterion       'Inet > 2.5\s(Inet)'
_cod_data_source_file            ic991345p_5.cif
_cod_data_source_block           cusseii
_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        1277.9
_cod_original_formula_sum        'Se2 Cu S4 F6 O6 C14 H24 '
_cod_database_code               4321035