Group 4 Metallocenes Bearing η5-2-(N-Azolyl)indenyl Ligands: Synthesis, Structure Characterization, and Olefin Polymerization Catalysis
Lebedev, Artem Y.; Izmer, Vyatcheslav V.; Asachenko, Andrey F.; Tzarev, Alexey A.; Uborsky, Dmitry V.; Homutova, Yuliya A.; Shperber, Elizar R.; Canich, Jo Ann M.; Voskoboynikov, Alexander Z.; Organometallics 28 (2009) 1800–; doi:10.1021/om8010257

data_4068675
_publ_section_title
;
 Group 4 Metallocenes Bearing \h5-2-(N-Azolyl)indenyl Ligands: Synthesis,
 Structure Characterization, and Olefin Polymerization Catalysis
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1800
_journal_paper_doi               10.1021/om8010257
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C39 H31 Br2 N Zr, H2 O'
_chemical_formula_sum            'C39 H33 Br2 N O Zr'
_chemical_formula_weight         782.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.43(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.745(5)
_cell_length_b                   18.345(5)
_cell_length_c                   13.792(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     3299(2)
_computing_cell_refinement       'CAD4 PC (Enraf-Nonius, 1984)'
_computing_data_collection       'CAD4 PC (Enraf-Nonius, 1984)'
_computing_data_reduction        'PLATON (Spek, 2002)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 1998)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 1998)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CAD4 Enraf-Nonius'
_diffrn_measurement_method       '\q/5/3\q 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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7325
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.71
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.787
_exptl_absorpt_correction_T_max  0.757
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'North et al. (1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         7038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0585
_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^)+(0.0390P)^2^+21.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1489
_reflns_number_gt                4816
_reflns_number_total             7038
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om8010257_si_002.cif
_cod_data_source_block           comp41
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/n'
_cod_database_code               4068675