Quantitative Effects of Ion Pairing and Sterics on Chain Propagation Kinetics for 1-Hexene Polymerization Catalyzed by Mixed Cp′/ArO Complexes
Manz, Thomas A.; Sharma, Shalini; Phomphrai, Khamphee; Novstrup, Krista A.; Fenwick, Andrew E.; Fanwick, Phillip E.; Medvedev, Grigori A.; Abu-Omar, Mahdi M.; Delgass, W. Nicholas; Thomson, Kendall T.; Caruthers, James M.; Organometallics 27 (2008) 5504–; doi:10.1021/om8004993

data_4071979
_publ_section_title
;
 Quantitative Effects of Ion Pairing and Sterics on Chain Propagation
 Kinetics for 1-Hexene Polymerization Catalyzed by Mixed Cp&#x2032;/ArO
 Complexes
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5504
_journal_paper_doi               10.1021/om8004993
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C41 H34 O1 Ti1'
_chemical_formula_sum            'C41 H34 O Ti'
_chemical_formula_weight         590.63
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.7700(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0560(2)
_cell_length_b                   21.2786(4)
_cell_length_c                   13.3141(4)
_cell_measurement_reflns_used    23564
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     3086.80(12)
_computing_cell_refinement       DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_data_collection       Collect_(Nonius,_1998)
_computing_data_reduction        DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_molecular_graphics
;
    ORTEP (Johnson, 1976)
    PLATON (Spek, 1997)
;
_computing_structure_refinement  SHELX97_(Sheldrick,_1997)
_computing_structure_solution    Direct_methods_(SIR2002,_Burla_et_al.,_2003)
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.9940
_diffrn_measured_fraction_theta_max 0.9940
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'graphite 002'
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23564
_diffrn_reflns_theta_full        27.9
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_T_max  0.9775
_exptl_absorpt_correction_T_min  0.9276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Otwinowski_&_Minor,_1997
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.27
_exptl_crystal_description       needle
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         7313
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.091
_refine_ls_R_factor_gt           0.059
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0298P)^2^+2.9928P] where P=(Fo^2^+2Fc^2^)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.105
_refine_ls_wR_factor_ref         0.116
_reflns_number_gt                5325
_reflns_number_total             7317
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            om8004993_si_003.cif
_cod_data_source_block           KP6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
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_formula_sum        'C41 H34 O1 Ti1'
_cod_database_code               4071979