Palladium complexes containing novel cyclic selenium imides
Risto, Maarit; Eironen, Aino; Männistö, Elisa; Oilunkaniemi, Raija; Laitinen, Risto S.; Chivers, Tristram; Dalton Transactions  (2009) 8473–8475; doi:10.1039/b910049k

data_7002441
_publ_section_title
;
 Palladium complexes containing novel cyclic selenium imides
;
_journal_issue                   40
_journal_name_full               'Dalton Transactions'
_journal_page_first              8473
_journal_page_last               8475
_journal_paper_doi               10.1039/b910049k
_journal_year                    2009
_chemical_formula_moiety         'C16 H36 Cl2 N4 Pd Se4'
_chemical_formula_sum            'C16 H36 Cl2 N4 Pd Se4'
_chemical_formula_weight         777.63
_chemical_name_systematic
;
{tetrakis(tert-butylimido)tetraselane}dichlorido-
palladium
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 103.16(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.816(5)
_cell_length_b                   9.7383(19)
_cell_length_c                   20.082(4)
_cell_measurement_reflns_used    4892
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.93
_cell_volume                     5106.5(18)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  '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  0.0699
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14480
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    6.649
_exptl_absorpt_correction_T_max  0.587
_exptl_absorpt_correction_T_min  0.477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SHELXTL (Bruker 2001)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.023
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.202
_refine_diff_density_min         -1.157
_refine_diff_density_rms         0.307
_refine_ls_extinction_coef       0.00230(11)
_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   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0579P)^2^+5.6758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1111
_reflns_number_gt                4186
_reflns_number_total             4892
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910049k.txt
_cod_data_source_block           cmpd3
_cod_original_cell_volume        5106.4(18)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7002441