Structure‒Activity Correlation for Relative Chain Initiation to Propagation Rates in Single-Site Olefin Polymerization Catalysis
Manz, Thomas A.; Caruthers, James M.; Sharma, Shalini; Phomphrai, Khamphee; Thomson, Kendall T.; Delgass, W. Nicholas; Abu-Omar, Mahdi M.; Organometallics 31 (2012) 602–; doi:10.1021/om200884x

data_4067893
_publ_section_title
;
 Structure--Activity Correlation for Relative Chain Initiation to
 Propagation Rates in Single-Site Olefin Polymerization Catalysis
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              602
_journal_paper_doi               10.1021/om200884x
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C54 H50 O1 Zr1,C6 H6'
_chemical_formula_sum            'C60 H56 O Zr'
_chemical_formula_weight         884.33
_chemical_name_systematic        ' ?'
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_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
_cell_angle_alpha                78.6497(7)
_cell_angle_beta                 87.4688(7)
_cell_angle_gamma                84.6684(8)
_cell_formula_units_Z            2
_cell_length_a                   9.7276(2)
_cell_length_b                   11.2587(2)
_cell_length_c                   21.9640(5)
_cell_measurement_reflns_used    31440
_cell_measurement_temperature    150
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     2347.43(8)
_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 0.9944
_diffrn_measured_fraction_theta_max 0.9944
_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  0.030
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            31440
_diffrn_reflns_theta_full        30.0
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_T_max  0.8955
_exptl_absorpt_correction_T_min  0.8176
_exptl_absorpt_correction_type   multi-scan_(Otwinowski_&_Minor,_1997)
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
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_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       chunk
_exptl_crystal_F_000             928
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_exptl_crystal_size_min          0.41
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.65
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         13643
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_refine_ls_R_factor_all          0.050
_refine_ls_R_factor_gt           0.037
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0397P)^2^+0.3808P] where P=(Fo^2^+2Fc^2^)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.086
_refine_ls_wR_factor_ref         0.090
_reflns_number_gt                11006
_reflns_number_total             13685
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            om200884x_si_003.cif
_cod_data_source_block           SS0118
_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        'C60 H56 O1 Zr1'
_cod_database_code               4067893