Palladium-Catalyzed Pathways to Aryl-Substituted Indenes: Efficient Synthesis of Ligands and the Respectiveansa-Zirconocenes
Izmer, Vyatcheslav V.; Lebedev, Artyom Y.; Nikulin, Mikhail V.; Ryabov, Alexey N.; Asachenko, Andrei F.; Lygin, Alexander V.; Sorokin, Denis A.; Voskoboynikov, Alexander Z.; Organometallics 25 (2006) 1217–1229; doi:10.1021/om050937e

data_4074844
_publ_section_title
;
 Palladium-Catalyzed Pathways to Aryl-Substituted Indenes:
 Efficient Synthesis of Ligands and the Respectiveansa-Zirconocenes
;
_journal_coden_ASTM              ORGND7
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1217
_journal_page_last               1229
_journal_paper_doi               10.1021/om050937e
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C46 H38 Cl2 Si Zr, 0.5(C7 H8)'
_chemical_formula_sum            'C49.5 H42 Cl2 Si Zr'
_chemical_formula_weight         827.04
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                66.730(4)
_cell_angle_beta                 82.080(5)
_cell_angle_gamma                74.276(4)
_cell_formula_units_Z            2
_cell_length_a                   9.961(3)
_cell_length_b                   13.732(4)
_cell_length_c                   16.317(4)
_cell_measurement_reflns_used    913
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      56.2
_cell_measurement_theta_min      3.45
_cell_volume                     1972.4(10)
_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      110(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10629
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             854
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.583
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         7432
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0887P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1506
_reflns_number_gt                5133
_reflns_number_total             7432
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om050937esi20051110_100139.cif
_cod_data_source_block           voskyelm
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1972.3(9)
_cod_original_formula_sum        'C49.50 H42 Cl2 Si Zr'
_cod_database_code               4074844