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_4068671
_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         'C26 H20 Cl2 N2 Zr, C7 H8'
_chemical_formula_sum            'C33 H28 Cl2 N2 Zr'
_chemical_formula_weight         614.69
_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                 109.208(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.667(2)
_cell_length_b                   16.373(3)
_cell_length_c                   14.091(3)
_cell_measurement_reflns_used    533
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      48.86
_cell_measurement_theta_min      3.67
_cell_volume                     2759.7(9)
_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      120(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1162
_diffrn_reflns_av_sigmaI/netI    0.1697
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12677
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldric, 1998a)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2962
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1500
_refine_ls_R_factor_gt           0.0628
_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^)+(0.0430P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                1265
_reflns_number_total             2962
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om8010257_si_002.cif
_cod_data_source_block           comp19
_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_cell_volume        2759.8(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4068671