Identification of a Novel η2-Se2 Bonding Mode in Cu(I) Complexes of the Dimeric Selenocarbonyl Dianions, [(EPh2P)2CSeSeC(PPh2E)2]2- (E = S, Se)
Maarit Risto; Jari Konu; Tristram Chivers; Inorganic Chemistry 50 (2011) 406–408; doi:10.1021/ic101866v

data_4324241
_publ_contact_author             'Professor Tristram Chivers'
_publ_contact_author_email       chivers@ucalgary.ca
_publ_section_title
;
 Identification of a Novel \h2-Se2 Bonding Mode in Cu(I) Complexes of the
 Dimeric Selenocarbonyl Dianions, [(EPh2P)2CSeSeC(PPh2E)2]2- (E = S, Se)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              406
_journal_page_last               408
_journal_paper_doi               10.1021/ic101866v
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C50 H40 Cu2 P4 Se6, 2(C H2 Cl2)'
_chemical_formula_sum            'C52 H44 Cl4 Cu2 P4 Se6'
_chemical_formula_weight         1535.39
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.80(3)
_cell_angle_beta                 70.70(3)
_cell_angle_gamma                84.78(3)
_cell_formula_units_Z            1
_cell_length_a                   10.339(2)
_cell_length_b                   10.461(2)
_cell_length_c                   13.577(3)
_cell_measurement_reflns_used    8828
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.09
_cell_volume                     1363.2(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  'WinGX v1.70-01 (L. J. Farrugia)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'KappaCCD (Nonius, FR540C)'
_diffrn_measurement_method       'phi\omega scans'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'Enraf Nonius FR590D, fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8828
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    5.135
_exptl_absorpt_correction_T_max  0.9043
_exptl_absorpt_correction_T_min  0.5778
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SADABS (SHELXTL-NT v5.1, Bruker)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_description       block
_exptl_crystal_F_000             746
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.119
_refine_diff_density_min         -1.184
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4786
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0588
_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^)+(0.0228P)^2^+13.9407P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1290
_reflns_number_gt                3800
_reflns_number_total             4786
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic101866v_si_002_1.cif
_cod_data_source_block           compound_{Cu2[(SePh2P)2CSeSeC(PPh2Se)2]}_6
_cod_original_cell_volume        1363.2(5)
_cod_database_code               4324241