Syntheses, structures, and reactivity of poly(pyrazolyl)silanes, -disilanes, and the ambidentate κ1Si/κ3N-coordinating tris(3,5-dimethylpyrazolyl)silanide ligand [Si(3,5-Me2pz)3]− (MeTpsd)
Armbruster, Felix; Fernández, Ignacio; Breher, Frank; Dalton Transactions  (2009) 5612–5626; doi:10.1039/b906333a

data_7030643
_publ_section_title
;
 Syntheses, structures, and reactivity of poly(pyrazolyl)silanes,
 -disilanes, and the ambidentate \k1Si/\k3N-coordinating
 tris(3,5-dimethylpyrazolyl)silanide ligand [Si(3,5-Me2pz)3]&#x2212; (MeTpsd)
;
_journal_coden_ASTM              DTARAF
_journal_issue                   29
_journal_name_full               'Dalton Transactions'
_journal_page_first              5612
_journal_page_last               5626
_journal_paper_doi               10.1039/b906333a
_journal_year                    2009
_chemical_formula_moiety         'C18 H30 N6 Si2'
_chemical_formula_sum            'C18 H30 N6 Si2'
_chemical_formula_weight         386.66
_space_group_IT_number           197
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I 2 2 3'
_symmetry_space_group_name_H-M   'I 2 3'
_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            8
_cell_length_a                   16.497(2)
_cell_length_b                   16.497(2)
_cell_length_c                   16.497(2)
_cell_measurement_reflns_used    17063
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.93
_cell_measurement_theta_min      3.91
_cell_volume                     4489.7(9)
_computing_cell_refinement       'CrysAlis Red'
_computing_data_collection       'CrysAlis CCD'
_computing_data_reduction        'CrysAlis Red'
_computing_molecular_graphics    'Ortep 32'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Stoe Stadi with CCD'
_diffrn_measurement_method       'omega scans'
_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  0.1007
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17063
_diffrn_reflns_theta_full        26.93
_diffrn_reflns_theta_max         26.93
_diffrn_reflns_theta_min         3.91
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'colourless crystal'
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.11(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         1622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0383
_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^)+(0.0370P)^2^+1.9727P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                1613
_reflns_number_total             1622
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7001726
_cod_data_source_file            b906333a.txt
_cod_data_source_block           Me3SiSipz3
_cod_original_sg_symbol_Hall     I223
_cod_original_sg_symbol_H-M      I23
_cod_database_code               7030643