Palladium-Catalyzed Cross-Coupling Reactions of Bromo-Substituted Group 4 Metallocenes
Ryabov, Alexey N.; Izmer, Vyatcheslav V.; Tzarev, Alexey A.; Uborsky, Dmitry V.; Asachenko, Andrey F.; Nikulin, Mikhail V.; Canich, Jo Ann M.; Voskoboynikov, Alexander Z.; Organometallics 28 (2009) 3614–; doi:10.1021/om900353m

data_4069685
_publ_section_title
;
 Palladium-Catalyzed Cross-Coupling Reactions of Bromo-Substituted Group 4
 Metallocenes
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3614
_journal_paper_doi               10.1021/om900353m
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C20 H23 Br Cl2 Hf'
_chemical_formula_sum            'C20 H23 Br Cl2 Hf'
_chemical_formula_weight         592.68
_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                85.469(6)
_cell_angle_beta                 81.018(6)
_cell_angle_gamma                89.141(6)
_cell_formula_units_Z            4
_cell_length_a                   8.642(3)
_cell_length_b                   13.914(4)
_cell_length_c                   16.785(5)
_cell_measurement_reflns_used    942
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      29.9
_cell_measurement_theta_min      2.4
_cell_volume                     1987.3(11)
_computing_cell_refinement       'SAINTPlus (Bruker, 1998a)'
_computing_data_collection       'SMART (Bruker, 1998b)'
_computing_data_reduction        'SAINTPlus (Bruker, 1998a)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_diffrn_ambient_temperature      180.0(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART 1000 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  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23683
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    7.528
_exptl_absorpt_correction_T_max  0.222
_exptl_absorpt_correction_T_min  0.078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1998a)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.981
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.642
_refine_diff_density_min         -2.107
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         9462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0350P)^2^+4.5400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.0983
_reflns_number_gt                7046
_reflns_number_total             9462
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om900353m_si_002.cif
_cod_data_source_block           2
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1987.3(10)
_cod_database_code               4069685