Selective Tin-Carbon Bond Cleavage Reactions of Trimethylstannylzirconocene Dichloride with Electrophiles
Xu Cheng; Carla Slebodnick; Paul A. Deck; Damon R. Billodeaux; Frank R. Fronczek; Inorganic Chemistry 39 (2000) 4921–4926; doi:10.1021/ic991461s

data_4321491
_publ_contact_author_address
; Department of Chemistry
  Virginia Tech
  Blacksburg, Virginia 24061-0212
;
_publ_contact_author_email       pdeck@vt.edu
_publ_contact_author_fax         540-231-3255
_publ_contact_author_name        'Paul A. Deck'
_publ_contact_author_phone       540-231-3493
_publ_section_title
;
 Selective Tin-Carbon Bond Cleavage Reactions of
 Trimethylstannylzirconocene Dichloride with Electrophiles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4921
_journal_page_last               4926
_journal_paper_doi               10.1021/ic991461s
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         'C15.50 H19 Cl3 Sn Zr'
_chemical_formula_sum            'C15.5 H19 Cl3 Sn Zr'
_chemical_formula_weight         521.57
_chemical_name_common            '(ClMe2SnCp)CpZrCl2 toluene solvate'
_chemical_name_systematic
; 
 ? 
;
_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                 103.389(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.6517(15)
_cell_length_b                   12.8720(10)
_cell_length_c                   14.1878(9)
_cell_measurement_reflns_used    52
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.10
_cell_measurement_theta_min      4.94
_cell_volume                     3846.7(5)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '2\q/\w 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  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0914
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6517
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        7.21
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.247
_exptl_absorpt_correction_T_max  0.2622
_exptl_absorpt_correction_T_min  0.1596
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .4
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.806
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         5605
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.806
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0353P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                3322
_reflns_number_total             5605
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic991461s_2.cif
_cod_data_source_block           Complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'C15.50 H19 Cl3 Sn Zr'
_cod_database_code               4321491