Stereoselectivity Inversion: Isospecific Propylene Polymerization Catalyzed by Rigid Cyclic Bis(phenoxyaldimine) Titanium Complexes
Zhao, Xiangxiang; Chen, Zhongtao; Li, Hao; Ma, Yuguo; Macromolecules 53 (2020) 3806–3813; doi:10.1021/acs.macromol.0c00468

data_1558039
_publ_section_title
;
 Stereoselectivity Inversion: Isospecific Propylene Polymerization
 Catalyzed by Rigid Cyclic Bis(phenoxyaldimine) Titanium Complexes
;
_journal_issue                   10
_journal_name_full               Macromolecules
_journal_page_first              3806
_journal_page_last               3813
_journal_paper_doi               10.1021/acs.macromol.0c00468
_journal_volume                  53
_journal_year                    2020
_chemical_formula_sum            'C58 H38 F8 N2 O4'
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_atom_sites_solution_hydrogens   geom
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_cell_length_c                   15.5548(8)
_cell_measurement_reflns_used    7435
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_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
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_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_limit_h_max       16
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_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
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_diffrn_reflns_number            28399
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
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_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
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_exptl_crystal_description       rod-like
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_refine_ls_number_reflns         9958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.0901
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+11.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1959
_refine_ls_wR_factor_ref         0.2140
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6461
_reflns_number_total             9958
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ma0c00468_si_003.cif
_cod_data_source_block           3_sq
_cod_depositor_comments
;Adding full bibliography for 1558039--1558041.cif.

 Adding full bibliography for 1558039--1558041.cif.
;
_cod_database_code               1558039
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              40279
_shelx_hkl_checksum              21039
_shelx_fab_checksum              40666