Cp[TmMe]ZrCl2, a Tris(2-mercapto-1-methylimidazolyl)hydroborato Complex of Zirconium and a New Type of Precatalyst for Olefin Polymerization
Buccella, Daniela; Shultz, Abraham; Melnick, Jonathan G.; Konopka, Felicia; Parkin, Gerard; Organometallics 25 (2006) 5496–; doi:10.1021/om060571l

data_4074354
_publ_section_title
;
 Cp[TmMe]ZrCl2, a Tris(2-mercapto-1-methylimidazolyl)hydroborato Complex
 of Zirconium and a New Type of Precatalyst for Olefin Polymerization
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5496
_journal_paper_doi               10.1021/om060571l
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C18 H22 B Cl5 N6 S3 Zr'
_chemical_formula_weight         697.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                76.050(12)
_cell_angle_beta                 85.226(11)
_cell_angle_gamma                84.859(12)
_cell_formula_units_Z            4
_cell_length_a                   10.881(8)
_cell_length_b                   14.128(9)
_cell_length_c                   19.276(14)
_cell_measurement_reflns_used    6532
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      27.553
_cell_measurement_theta_min      2.236
_cell_volume                     2858(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      243(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0770
_diffrn_reflns_av_sigmaI/netI    0.0757
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15603
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    1.092
_exptl_absorpt_correction_T_max  0.8534
_exptl_absorpt_correction_T_min  0.8112
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.726
_refine_diff_density_min         -1.274
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       0.0011(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         10983
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0711
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1466P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1997
_refine_ls_wR_factor_ref         0.2196
_reflns_number_gt                8018
_reflns_number_total             10983
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060571lsi20060628_060937.cif
_cod_data_source_block           tmzrs10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4074354