Bistrimethylsilylamide Transition-Metal Complexes as Starting Reagents in the Synthesis of Ternary Cd-Mn-Se Cluster Complexes
Andreas Eichhöfer; Oliver Hampe; Sergei Lebedkin; Florian Weigend; Inorganic Chemistry 49 (2010) 7331–7339; doi:10.1021/ic100310w

data_4316213
_publ_section_title
;
 Bistrimethylsilylamide Transition-Metal Complexes as Starting Reagents in
 the Synthesis of Ternary Cd-Mn-Se Cluster Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7331
_journal_page_last               7339
_journal_paper_doi               10.1021/ic100310w
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         '[Cd4Mn6Se4(SePh)12(PnPr3)4]'
_chemical_formula_sum            'C108 H144 Cd4 Mn6 P4 Se16'
_chemical_formula_weight         3608.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           219
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F -4a 2 3'
_symmetry_space_group_name_H-M   'F -4 3 c'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   37.295(4)
_cell_length_b                   37.295(4)
_cell_length_c                   37.295(4)
_cell_measurement_reflns_used    60174
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      1.89
_cell_volume                     51874(10)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      190(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_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  0.0884
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            33776
_diffrn_reflns_theta_full        24.59
_diffrn_reflns_theta_max         24.59
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    5.785
_exptl_absorpt_correction_T_max  0.2627
_exptl_absorpt_correction_T_min  0.1557
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   STOE-XRED32
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             27808
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.039(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3632
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0442
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1347
_reflns_number_gt                3173
_reflns_number_total             3632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100310w_si_002.cif
_cod_data_source_block           f-43c
_cod_original_cell_volume        51876(10)
_cod_database_code               4316213