Active O,Npy,N-Titanium(IV) Fluoride Precatalysts for Ethylene Polymerization: Exploring “Fluoride Effects” on Polymer Properties and Catalytic Performance
Wright, Luka A.; Hope, Eric G.; Solan, Gregory A.; Cross, Warren B.; Singh, Kuldip; Organometallics 35 (2016) 1183–; doi:10.1021/acs.organomet.5b00900

data_4086427
_publ_section_title
;
 Active O,Npy,N-Titanium(IV) Fluoride Precatalysts for Ethylene
 Polymerization: Exploring &#x201C;Fluoride Effects&#x201D; on Polymer
 Properties and Catalytic Performance
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              1183
_journal_paper_doi               10.1021/acs.organomet.5b00900
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C31 H31 F3 N2 O Ti, 2/3(C H2 Cl2)'
_chemical_formula_sum            'C31.6667 H32.3333 Cl1.3333 F3 N2 O Ti'
_chemical_formula_weight         609.10
_chemical_name_systematic
; 
 ? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.765(4)
_cell_angle_beta                 96.907(4)
_cell_angle_gamma                94.954(4)
_cell_formula_units_Z            6
_cell_length_a                   9.5787(19)
_cell_length_b                   19.742(4)
_cell_length_c                   23.313(5)
_cell_measurement_reflns_used    807
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.278
_cell_measurement_theta_min      2.393
_cell_volume                     4312.8(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Apex 2000 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  0.1016
_diffrn_reflns_av_sigmaI/netI    0.1836
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34149
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.89
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.575
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
absorption correction based on 6560 reflections(SADABS);Rint 0.1240 before
correction and 0.0512 after.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.856
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1096
_refine_ls_number_reflns         16752
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.1592
_refine_ls_R_factor_gt           0.0823
_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^)+(0.0855P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1846
_refine_ls_wR_factor_ref         0.2165
_reflns_number_gt                7864
_reflns_number_total             16752
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00900_si_005.cif
_cod_data_source_block           14068
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4086427--4086430.cif.
;
_cod_original_cell_volume        4312.9(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4086427