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_4086428
_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         'C25 H27 F3 N2 O Ti, C H Cl3'
_chemical_formula_sum            'C26 H28 Cl3 F3 N2 O Ti'
_chemical_formula_weight         595.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
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_cell_angle_beta                 102.205(6)
_cell_angle_gamma                90.00
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_cell_length_b                   14.409(4)
_cell_length_c                   21.120(6)
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.332
_cell_measurement_theta_min      2.205
_cell_volume                     2810.8(14)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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
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_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21750
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
absorption correction based on 3972 reflections(SADABS);Rint 0.0959 before
correction and 0.0481 after.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.13
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_refine_diff_density_max         0.678
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         5528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.0753
_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^)+(0.0929P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.1993
_reflns_number_gt                3080
_reflns_number_total             5528
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00900_si_003.cif
_cod_data_source_block           14018
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        2810.8(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4086428