Bis[(2-pyridylmethyl)(triisopropylsilyl)amido]zinc(II)–toluene–tetrahydrofuran (4/2/1)
Koch, Christian; Görls, Helmar; Westerhausen, Matthias; Acta Crystallographica Section E 64 (2008) m664–; doi:10.1107/S160053680800888X

data_2218106
_publ_section_title
;Bis[(2-pyridylmethyl)(triisopropylsilyl)amido]zinc(II)--toluene--tetrahydrofuran
 (4/2/1)
;
_journal_coeditor_code           FJ2104
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m664
_journal_paper_doi               10.1107/S160053680800888X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Zn (C15 H27 N2 Si1)2], 0.5(C7 H8), 0.25(C4 H8 O)'
_chemical_formula_moiety         'C30 H54 N4 Si2 Zn, 0.5(C7 H8), 0.25(C4 H8 O)'
_chemical_formula_sum            'C34.5 H60 N4 O0.25 Si2 Zn'
_chemical_formula_weight         656.44
_chemical_name_systematic
;
Bis[(2-pyridylmethyl)(triisopropylsilyl)amido]zinc(II)--
toluene--tetrahydrofuran (4/2/1)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 91.018(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2410(3)
_cell_length_b                   17.6223(4)
_cell_length_c                   16.7978(5)
_cell_measurement_reflns_used    26798
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.26
_cell_volume                     3918.93(17)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0952
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26798
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.040
_refine_diff_density_min         -0.384
_refine_ls_abs_structure_details 'Flack (1983), 7003 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.026(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         16235
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0611
_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^)+(0.0995P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1732
_reflns_number_gt                11581
_reflns_number_total             16235
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2104.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C34.5 H60 N4 O0.25 Si2 Zn1'
_cod_database_code               2218106
_cod_database_fobs_code          2218106