Ethylene/propylene copolymerization catalyzed by half-titanocenes containing monodentate anionic nitrogen ligands: effect of ligands on catalytic behaviour and structure of copolymers
Zhang, Zhi-Qian; Qu, Jun-Teng; Zhang, Shu; Miao, Qiu-Ping; Wu, Yi-Xian; Polymer Chemistry 9 (2018) 48–; doi:10.1039/C7PY01807J

data_1548392
_publ_section_title
;
 Ethylene/propylene copolymerization catalyzed by half-titanocenes
 containing monodentate anionic nitrogen ligands: effect of ligands on
 catalytic behaviour and structure of copolymers
;
_journal_issue                   1
_journal_name_full               'Polymer Chemistry'
_journal_page_first              48
_journal_paper_doi               10.1039/C7PY01807J
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C18 H24 Cl2 N2 O Ti'
_chemical_formula_sum            'C18 H24 Cl2 N2 O Ti'
_chemical_formula_weight         403.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-07-04
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  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
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;
2017-08-01 deposited with the CCDC.
2017-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.750(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5895(5)
_cell_length_b                   10.0182(4)
_cell_length_c                   13.9424(5)
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_cell_measurement_temperature    107.1
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_cell_measurement_theta_min      3.0284
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_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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_computing_molecular_graphics
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
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_diffrn_measurement_details
;
  1 omega  -35.00   -3.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.8148   37.0000  120.0000 32

  2 omega  -10.00   17.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.8148  -92.0000  174.0000 27

  3 omega  -33.00   -7.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1273  -37.0000 -150.0000 26

  4 omega   46.00   90.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1273   37.0000   30.0000 44

  5 omega  -36.00   51.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1273  -77.0000  -60.0000 87

  6 omega   69.00   94.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1273    0.0000 -120.0000 25

  7 omega   -9.00   19.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1273   77.0000  120.0000 28
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
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_diffrn_orient_matrix_UB_12      -0.0546000000
_diffrn_orient_matrix_UB_13      0.0192697000
_diffrn_orient_matrix_UB_21      0.0351554000
_diffrn_orient_matrix_UB_22      0.0450778000
_diffrn_orient_matrix_UB_23      0.0229207000
_diffrn_orient_matrix_UB_31      -0.0197924000
_diffrn_orient_matrix_UB_32      0.0004503000
_diffrn_orient_matrix_UB_33      0.0424659000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0358
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_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9083
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.03
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88891
_exptl_absorpt_correction_type   multi-scan
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
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_refine_ls_number_reflns         3913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0306P)^2^+0.7713P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0777
_reflns_number_gt                3385
_reflns_number_total             3913
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7py01807j2.cif
_cod_data_source_block           exp_5030
_cod_depositor_comments
'Adding full bibliography for 1548391--1548393.cif.'
_cod_original_cell_volume        1995.13(12)
_cod_database_code               1548392
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32