Coordination Complexes of Zinc with Reactive ESiMe3(E = S, Se, Te) Ligands
DeGroot, Marty W.; Corrigan, John F.; Organometallics 24 (2005) 3378–; doi:10.1021/om050088v

data_4075813
_publ_section_title
;
 Coordination Complexes of Zinc with Reactive ESiMe3(E = S, Se, Te)
 Ligands
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3378
_journal_paper_doi               10.1021/om050088v
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C20 H36 N2 Se2 Si2 Zn'
_chemical_formula_weight         583.98
_chemical_melting_point          326
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                95.712(4)
_cell_angle_beta                 91.288(3)
_cell_angle_gamma                116.026(8)
_cell_formula_units_Z            2
_cell_length_a                   9.1381(8)
_cell_length_b                   9.9833(9)
_cell_length_c                   16.591(2)
_cell_measurement_temperature    200(2)
_cell_volume                     1349.6(3)
_computing_cell_refinement       'Nonius Denzo'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius Denzo'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.557
_diffrn_measured_fraction_theta_max 0.557
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi scans plus omega to complete'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3228
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.16
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.703
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             592
_exptl_crystal_recrystallization_method '10:1 hexanes:CDCl3 at -78 deg C'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3228
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0728
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0424P)^2^+12.8500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1703
_refine_ls_wR_factor_ref         0.1792
_reflns_number_gt                2573
_reflns_number_total             3228
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050088vsi20050208_074614.cif
_cod_data_source_block           complex2b
_cod_original_cell_volume        1349.7(2)
_cod_database_code               4075813