Preparation, Structure, and Metallophilic Interactions of Dinuclear Silver(I) and Copper(I) Complexes of Selenium Diimides
Maarit Risto; Teemu T. Takaluoma; Tom Bajorek; Raija Oilunkaniemi; Risto S. Laitinen; Tristram Chivers; Inorganic Chemistry 48 (2009) 6271–6279; doi:10.1021/ic900551f

data_4302561
_publ_section_title
;
Preparation, Structure, and Metallophilic Interactions of Dinuclear
Silver(I) and Copper(I) Complexes of Selenium Diimides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6271
_journal_page_last               6279
_journal_paper_doi               10.1021/ic900551f
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C26 H52 Cu2 F6 N4 O8 S2 Se2'
_chemical_formula_weight         1011.84
_chemical_name_systematic
;
Bis{(mu-tert-butylimido)selane-N,N')copper(I)}-
bis(trifluoromethylsulfate)-tetrahydrofurane(2/1)

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.01(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.929(4)
_cell_length_b                   11.480(2)
_cell_length_c                   19.452(4)
_cell_measurement_reflns_used    6717
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.29
_cell_volume                     4019.9(15)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Branderburg & Berndt, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altonare, et al., 1993)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker Nonius Kappaccd'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1361
_diffrn_reflns_av_sigmaI/netI    0.1521
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21588
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    3.047
_exptl_absorpt_correction_T_max  0.8626
_exptl_absorpt_correction_T_min  0.5809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SHELXTL; Bruker, 2001)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.857
_refine_ls_extinction_coef       0.00079(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         6717
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1427
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0451P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1324
_reflns_number_gt                3572
_reflns_number_total             6717
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900551f_si_001_3.cif
_cod_data_source_block           cmpd3
_cod_original_cell_volume        4020.0(14)
_cod_database_code               4302561