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_4321036
_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         'Cu Se4 S2 F6 O8 C14 H22 '
_chemical_formula_sum            'C14 H22 Cu F6 O8 S2 Se4'
_chemical_formula_weight         877.84
_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                 100.82(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.412(5)
_cell_length_b                   20.924(5)
_cell_length_c                   15.021(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    190
_cell_measurement_theta_max      20.
_cell_measurement_theta_min      15.
_cell_volume                     2596.9(19)
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      190
_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  0.047
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4251
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        5.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    6.63
_exptl_absorpt_correction_T_max  0.475
_exptl_absorpt_correction_T_min  0.337
_exptl_absorpt_correction_type   integration
_exptl_crystal_density_diffrn    2.245
_exptl_crystal_F_000             1691.67
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.91
_refine_diff_density_min         -0.98
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2152
_refine_ls_number_restraints     34
_refine_ls_R_factor_obs          0.059
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.061
_reflns_number_observed          2153
_reflns_number_total             3379
_reflns_observed_criterion       'Inet > 2.5\s(Inet)'
_cod_data_source_file            ic991345p_6.cif
_cod_data_source_block           cuo2
_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        2597
_cod_original_formula_sum        'Cu Se4 S2 F6 O8 C14 H22 '
_cod_database_code               4321036